Crystal structure of (E)-2,6-di-tert-butyl-4-{[2-(2,4-di­nitro­phen­yl)hydrazinyl­idene]meth­yl}phenol

The title compound was obtained from the condensation reaction of 3,5-di-tert-butyl-4-hy­droxy­benzaldehyde and 2,4-di­nitro­phenyl­hydrazine. The essential part (including all the non-hydrogen atoms except two methyl carbons) of the mol­ecule lies on a mirror plane, which bis­ects the t-butyl groups.

Crystal structure of 7,15-bis­(4-tert-butyl­phen­yl)-1,9-di­methyl­hepta­zethrene

The title compound was synthesized as a derivative of hepta­zethrene bearing two methyl and two tert-butyl­phenyl substituents, respectively, at the 1,9- and 7,15-positions. Albeit remotely located, the substituents contort the hepta­zethrene plane. The phenyl substituents stand approximately perpendicular to the core plane and prevent direct inter­molecular contacts of the hepta­zethrene cores.

Crystal structures of two nickel compounds comprising neutral Ni^II hydrazone complexes and di­carb­oxy­lic acids

Two Ni^II compounds forming zigzag chain structures through O—H⋯N hydrogen bonds between di­carb­oxy­lic acids and Ni^II complexes were synthesized, and their structures were determined. They are co-crystals rather than salts.

Crystal structures of three 3-chloro-3-methyl-2,6-di­aryl­piperidin-4-ones

The syntheses and crystal structures of 3-chloro-3-methyl-r-2,c-6-di­phenyl­piperidin-4-one and two of its derivatives are described. In each structure, the piperidine ring adopts a chair conformation. In the crystals, mol­ecules are linked into C(6) chains by weak N—H⋯O hydrogen bonds and C—H⋯π inter­actions are also observed.

Crystal structure of (E)-2-{[(4-anilinophen­yl)imino]meth­yl}-4-nitro­phenol

The title compound, C₁₉H₁₅N₃O₃, features an intra­molecular O—H⋯N hydrogen bond and an E conformation for the Schiff base unit.

Crystal structure of (1R,3aR,7aR)-1-{(S)-1-[(2R,5S)-5-(3-hy­droxy­pentan-3-yl)tetra­hydro­furan-2-yl]eth­yl}-7a-methyl-2,3,3a,4,5,6,7,7a-octa­hydro-1H-inden-4-one

The title compound contains an oxolane ring, and six defined stereocentres and may serve as a useful synthon for the synthesis of calcitriol analogues. The configurations of the chiral C atoms of the side chain were unambiguously established in the refinement.

Crystal structure of 22,24,25-tri­methyl-8,11,14-trioxa-25-aza­tetra­cyclo­[19.3.1.0^2,7.0^15,20]penta­cosa-2,4,6,15(20),16,18-hexaen-23-one

Macrocyclic 22,24,25-trimethyl-8,11,14-trioxa-25-aza­tetra­cyclo­[19.3.1.0^2,7.0^15,20]penta­cosa-2,4,6,15 (20),16,18-hexaen-23-one obtained by a Petrenko–Kritchenko condensation of 1,5-bis­(2-formyl­phen­oxy)-3-oxa­pentane, pentan-3-one and methyl­ammonium acetate has been studied by X-ray structural analysis.

Crystal structures of a novel NNN pincer ligand and its dinuclear titanium(IV) alkoxide pincer complex

The title compound is an LiBr-bridged Ti^IV alkoxide dimer, supported by a novel monoanionic [NNN] pincer-type ligand. The bis­[2-(1-imino-2,2-di­methyl­prop­yl)-4-methyl­phen­yl]amine ligand is the first reported ligand that bears hydrogen atoms on its ketimine side arms.

Crystal structure of (2,2′-bipyrid­yl)[2,6-bis­(1-butyl-1H-benzimidazol-2-yl)pyridine]­chlorido­iridium(III) tri­fluoro­methane­sulfonate

The title complex, [Ir(C₂₇H₂₉N₅)(C₁₀H₈N₂)Cl]²⁺·2CF₃SO₃⁻, was synthesized via the reaction of 2,6-bis­(N-butyl­benzimidazol-2′-yl)pyridine (bubzimpy) and 2,2′-bi­pyridine (bipy) with sodium hexa­chloro­iridate(III) and precipitated by adding aqueous sodium tri­fluoro­methane­sulfonate solution. The compound was characterized using single-crystal X-ray diffraction, FT–IR, cyclic voltammetry/rotating disc electrode polarography, fluorescence spectrometry, high resolution mass spectrometry, CHN elemental analysis and ¹H NMR.

Crystal structure of caesium di­hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison

The crystal structure of caesium di­hydrogen citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.

Crystal structure of (E)-N¹-[(anthracen-9-yl)methyl­idene]-N⁴-phenyl­benzene-1,4-di­amine

The asymmetric unit of the title Schiff base contains three independent but conformationally similar mol­ecules that are linked in the crystal through inter­molecular N—H⋯N hydrogen bonds and C—H⋯π inter­actions, forming chains lying parallel to the c-axis direction.

Crystal structures of two mixed-valence copper cyanide complexes with N-methyl­ethylenedi­amine

Two mixed-valence compounds have been isolated from copper-cyanide-meen systems, Cu₄(CN)₅meen₂ and Cu₂(CN)₃meen₂·H₂O, where meen is N-methyl­ethylenedi­amine. The former crystallizes as a polymer, in which Cu^IImeen₂ moieties are covalently linked via cyanide bridges to a three-dimensional Cu^I cyanide-bridged array, while the latter is a binuclear monomer.

Crystal structure of tris­[(4,7,13,16,21,24-hexa­oxa-1,10-di­aza­bicyclo­[8.8.8]hexa­cosane-κ⁸N₂,O₆)rubidium] rubidium nona­stannide

The title compound, [Rb(2.2.2)-crypt]₃RbSn₉, contains Rb⁺ cations, partially coordinated by 2.2.2-cryptand mol­ecules, and deltahedral nine-atomic tin cluster anions. The free Rb⁺ cations and the [Sn₉]^4– anions form strands extending parallel to [001].

Crystal structure of bis­{(S)-1-[2-(di­phenyl­phosphan­yl)ferrocen­yl]-(R)-eth­yl}ammonium bromide di­chloro­methane monosolvate

The absolute structure of (R,R,S_Fc,S_Fc)-[Fe₂(C₅H₅)₂(C₃₈H₃₆BrNP₂)]·Br·CH₂Cl₂ has been determined by X-ray single-crystal diffraction.

Planar versus non-planar: The important role of weak C—H⋯O hydrogen bonds in the crystal structure of 5-methyl­salicyl­aldehyde

Wavy layers of mol­ecules are formed in the crystal structure of 5-methyl­salicyl­aldehyde due to weak C—H⋯O inter­actions between methyl groups and the aromatic ring system. Mol­ecules form columns in which the methyl groups are oriented in opposite directions layer-by-layer along cell axis a. In the mol­ecule, the hydroxyl substituent is bound intra­molecularly to the aldehyde group at the ortho position.

Crystal structure of rubidium methyl­diazo­tate

The title compound has been crystallized in liquid ammonia as a reaction product of the reductive ammonolysis of the natural compound streptozocin. Elemental rubidium was used as reduction agent as it is soluble in liquid ammonia, forming a blue solution. Reductive bond cleavage in biogenic materials under kinetically controlled conditions offers a new approach to gain access to sustainably produced raw materials.

Structural characterization of two tetra­chlorido­zincate salts of 4-carb­oxy-1H-imidazol-3-ium: a salt hydrate and a co-crystal salt hydrate

Two tetra­chlorido­zincate salts of 4-carb­oxy-1H-imidazol-3-ium were structurally characterized. The first crystallizes with a water mol­ecule of hydration and the second with a water of hydration and two equivalents of the zwitterion 4-carb­oxy-1H-imidazole per salt formula unit.

Crystal structure of (3E)-5-nitro-3-(2-phenyl­hydrazinyl­idene)-1H-indol-2(3H)-one

The mol­ecule of 5-nitro­isatin-3-phenyl­hydrazone deviates slightly from a planar geometry. In the crystal, mol­ecules are linked by hydrogen bonding into a two-dimensional polymer along (120), forming rings of graph-set motifs (8), (26), (32) and S(6). In addition, mol­ecules are stacked along the [100] through C=O⋯Cg inter­actions, as suggested by the Hirshfeld surface, which also indicates that the most important contributions for the crystal structure cohesion are O⋯H (28.5%) and H⋯H (26.7%) inter­actions. An in silico evaluation of the title compound with the di­hydro­folate reductase enzyme was performed and N—H⋯O and Cg⋯Cg inter­actions were found.

Crystal structure and Hirshfeld surface analysis of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymeth­yl)-4H-1,2,4-triazol-3-yl]sulfan­yl}acetate

In the title compound, the 1,2,4-triazole ring is twisted with respect to the mean plane of quinoline moiety at 65.24 (4)°. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯N hydrogen bonds.

Crystal structures of three 1-oxo-1,2-di­hydro­naphthalene derivatives: di­methyl 4-(4-meth­oxy­phen­yl)-2-(4-methyl­phen­yl)-1-oxo-1,2-di­hydro­naphthalene-2,3-di­carboxyl­ate, di­methyl 1-oxo-2-(pyren-4-yl)-4-(thio­phen-2-yl)-1,2-di­hydro­naphthalene-2,3-di­carboxyl­ate and ethyl 1-oxo-2-phenyl-2,4-bis­(thio­phen-2-yl)-1,2-di­hydro­naphthalene-3-carboxyl­ate

In the title 1-oxo-1,2-di­hydro­naphthalene derivatives, the cyclo­hexa-1,3-diene rings of the 1,2-di­hydro­naphthalene ring systems adopt half-chair, boat and half-chair conformations, respectively. In the crystal of the methyl­phenyl compound, the mol­ecules are linked via C—H⋯O, C—H⋯π and π–π inter­actions, forming a double-chain structure, while in the crystals of the other two compounds, mol­ecules are linked by π–π inter­actions, forming a chain structure.

5-Amino-1-(2′,3′-O-iso­propyl­idene-D-ribit­yl)-1H-imidazole-4-carboxamide: a crystal structure with Z′ = 4

The title compound crystallizes in the monoclinic space group P2₁, with four crystallographically independent mol­ecules, having a very similar conformation, in the asymmetric unit. The cluster of independent mol­ecules has approximate non-crystallographic C₂ point symmetry.

An unexpected oxidation: NaK₅Cl₂(S₂O₆)₂ revisited

The redetermined structure of NaK₅Cl₂(S₂O₆)₂ shows a super-cell, which accommodates subtle changes in the orientation of the O atoms of the di­thio­nate groups compared to the previously reported structure.

A new one-dimensional Ni^II coordination polymer with a two-dimensional supra­molecular architecture

The Ni^II cation is coordinated by three N atoms of three different 1,3,5-tris­(imidazol-1-ylmeth­yl)benzene ligands, one O atom of an ethane-1,2-diol mol­ecule, by a sulfate anion and a water mol­ecule, forming a distorted octa­hedral NiN₃O₃ coordination geometry. The tripodal 1,3,5-tris­(imidazol-1-ylmeth­yl)benzene ligands link the Ni^II cations to generate a metal–organic chain running along [100].

Bis(imidazo[1,2-a]pyridin-1-ium) tetra­chlorido­cuprate(II) dihydrate

Copper is known for its variable coordination geometry adopted for different ligands. Here we report the crystal structure of a new imidazo[1,2-a]pyridin-1-ium tetra­chlorido­cuprate(II) salt with a distorted tetra­hedral geometry for the copper atom.

Crystal structure of rubidium peroxide ammonia disolvate

The title compound, Rb₂O₂·2NH₃, has been obtained as a reaction product of rubidium metal dissolved in liquid ammonia and glucuronic acid. As a result of the low-temperature crystallization, a disolvate was formed. The peroxide bond length is 1.530 (11) Å

Crystal structures and hydrogen bonding in the isotypic series of hydrated alkali metal (K, Rb and Cs) complexes with 4-amino­phenyl­arsonic acid

p-Arsanilic acid forms an isotypic set of three compounds with the alkali metals K, Rb and Cs, in which the primary layered coordination polymeric structures have similar asymmetric units comprising two independent and different metal cations and a bridging water mol­ecule which lie within crystallographic mirror planes parallel to (100). The layers are linked across [100] through amine N—H⋯O hydrogen bonds to arsonate and water O-atom acceptors, giving overall three-dimensional network structures.

Crystal structure of catena-poly[[bis­(acetato-κO)copper(II)]-bis­[μ-4-(1H-imidazol-1-yl)phenol]-κ²N³:O;κ²O:N³]

The title compound exhibits a polymeric structure caused by long Cu⋯O inter­actions, which lead to the formation of chains parallel to [100]. In the crystal, the chains are arranged in a distorted hexa­gonal rod packing.

fac-Aceto­nitrile­tricarbon­yl(di­methyl­carbamodi­thio­ato-κ²S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis

An octa­hedral fac-C₃NS₂ coordination geometry is found for the Re^I atom in the title compound; the di­thio­carbamate ligand forms symmetric Re—S bonds. In the crystal, supra­molecular layers are formed via weak C—H⋯O inter­actions.

Crystal structure of bis­(1-ethyl­pyridinium) dioxonium hexa­cyanidoferrate(II)

The crystal structure of the title compound comprises a segregated columnar structure of cations and anions extending parallel to the b axis

Crystal structure of (E)-4-hy­droxy-6-methyl-3-{1-[2-(4-nitro­phen­yl)hydrazinyl­idene]eth­yl}-2H-pyran-2-one

(E)-4-Hy­droxy-6-methyl-3-{1-[2-(4-nitro­phen­yl)hydrazinyl­idene]eth­yl}-2-H-pyran-2-one has been synthesized and characterized by single-crystal X-ray diffraction and by using FT–IR, ¹H and ¹³C NMR and UV–Vis spectroscopic techniques.

Crystal structure of trirubidium citrate monohydrate from laboratory X-ray powder diffraction data and DFT comparison

The crystal structure of trirubidium citrate monohydrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.

Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison

The crystal structure of dicesium hydrogen citrate has been solved using laboratory X-ray single-crystal diffraction data, refined using laboratory powder data, and optimized using density functional techniques.

Crystal structure of catena-poly[[copper(II)-μ₂-salicylato-[di­aqua­copper(II)]-μ₂-salicylato] dihydrate]

Two independent copper(II) cations with coordination numbers of 4 and 6 are bridged by dianionic salicylate anions into chains extending parallel [001]. O—H⋯O hydrogen-bonding inter­actions involving both the coordinating and the lattice water mol­ecules result in the formation of a three-dimensional network.

K_1+2xNi_1−xFe₂(AsO₄)₃ (x = 0,125): un nouvel arséniate à structure de type α-CrPO₄

A new arsenate K_1 + 2xNi_{1 - x}Fe₂(AsO₄)₃ (x = 1/8) was synthesized using a flux method and its crystal structure was determined from single-crystal X-ray diffraction data. It appears closely related to the α-CrPO₄ structure type. The proposed structural model was validated by bond-valence-sum calculations, charge-distribution and Madelung energy analyses

Crystal structure of a chloride-bridged copper(II) dimer: piperazine-1,4-dium bis­(di-μ-chlorido-bis­[(4-carboxypyridine-2-carboxyl­ato-κ²N,O²)chlorido­cuprate(II)]

A new centrosymmetric chloride-bridged Cu^II dimeric anion, in which one carboxyl group of the pyridine-2,4-di­carb­oxy­lic acid ligand remains protonated, is present in the title structure, together with a diprotonated piperazine as a charge-compensating agent.

Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparison

The crystal structure of trirubidium citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.

Four pyrrole derivatives used as building blocks in the synthesis of minor-groove binders

The title nitro­pyrrole-based compounds are inter­mediates used in the synthesis of modified DNA minor-groove binders. They are ethyl 4-nitro-1H-pyrrole-2-carboxyl­ate, its derivative ethyl 4-nitro-1-(4-pentyn­yl)-1H-pyrrole-2-carboxyl­ate, N-[3-(di­methyl­amino)­prop­yl]-1-isopentyl-4-nitro-1H-pyrrole-2-carboxamide and 1-(3-azido­prop­yl)-4-(1-methyl-4-nitro-1H-pyrrole-2-carboxamido)-N-[2-(morpholin-4-yl)eth­yl]-1H-pyrrole-2-carboxamide.

Di-n-butyl­bis­[N-(2-meth­oxy­eth­yl)-N-methyl­dithio­carbamato-κ²S,S′]tin(IV): crystal structure and Hirshfeld surface analysis

A skew trapezoidal bipyramidal coordination geometry based on a C₂S₄ donor set is found in the structure of (C₆H₅)₂Sn[S₂CN(Me)CH₂CH₂OMe]₂, with the Sn^IV atom lying on a mirror plane.

Crystal structure of μ₆-chlorido-nona­kis­(μ-4-chloro­pyrazolato)bis-μ₃-methoxo-hexa­copper(II)

The hexa­nuclear copper pyrazolato complex has a trigonal prismatic shape and contains an encapsulated chloride ligand.

Crystal structure of poly[tetra-μ₂-cyanido-1:2κ⁸N:C-bis­(di­methyl sulfoxide-1κO)diargentate(I)iron(II)]

Cyanide anions bridge Fe^II and Ag^I cations to form a two-dimensional polymeric compound.

Crystal structure of chlorido­bis­[(1,2,5,6-η)-cyclo­octa-1,5-diene]iridium(I)

A direct synthesis of monomeric IrCl(1,5-cod)₂ (1,5-cod = cyclo­octa-1,5-diene) from IrCl₃·3H₂O and its crystal structure are presented. The mol­ecule's shape is midway between square pyramidal and trigonal bipyramidal.

Crystal structures of two mononuclear complexes of terbium(III) nitrate with the tripodal alcohol 1,1,1-tris­(hy­droxy­meth­yl)propane

Two new mononuclear complexes of ten- and nine-coordinate terbium(III) were synthesized from Tb(NO₃)₃·5H₂O and the tripodal alcohol 1,1,1-tris­(hy­droxy­meth­yl)propane (H₃L^Et) to be employed as potential building blocks for heterometallic 3d–4f block metal aggregates.

Crystal structure of penta­sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison

The crystal structure of penta­sodium hydrogen dicitrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques.

Crystal structure of N-ethyl-2-(1,2,3,4-tetra­hydro­naphthalen-1-yl­idene)hydrazinecarbo­thio­amide

There are two mol­ecules in the asymmetric unit of the title compound, one of them being disordered over the methyl group. The mol­ecules are linked by weak H⋯S inter­actions into chains with graph-set motifs C(4) along [100] and and (10) rings. The Hirshfeld surface calculation suggests that the most important contribution for the crystal structure are the H⋯H inter­actions (64.20%).

Crystal structure of di­methyl 2-((2Z,5Z)-5-(2-meth­oxy-2-oxo­ethyl­idene)-2-{(E)-[2-methyl-5-(prop-1-en-2-yl)cyclo­hex-2-enyl­idene]hydrazinyl­idene}-4-oxo­thia­zolidin-3-yl)fumarate

The crystal structure of the title compound, dimethyl 2-((2Z,5Z)-5-(2-meth­oxy-2-oxo­ethyl­idene)-2-{(E)-[2-methyl-5-(prop-1-en-2-yl)cyclo­hex-2-enyl­idene]hydrazinyl­idene}-4-oxo­thia­zolidin-3-yl)fumarate displays a conformational disorder which inverts the configuration of the chiral C atom within the cyclo­hexyl­idene ring.

Crystal structures of N²,N³,N⁵,N⁶-tetra­kis­(pyridin-2-ylmeth­yl)pyrazine-2,3,5,6-tetra­carboxamide and N²,N³,N⁵,N⁶-tetra­kis­(pyridin-4-ylmeth­yl)pyrazine-2,3,5,6-tetra­carboxamide

The two title compounds are pyrazine-2,3,5,6-tetra­carboxamide derivatives. In the first crystal, mol­ecules are linked by N—H⋯O and N—H⋯O hydrogen bonds, forming a two-dimensional network structure. In the second crystal, an N—H⋯N hydrogen bond links the mol­ecules into a chain structure, while a further weak N—H⋯N hydrogen bond links the chains, forming a two-dimensional network structure.

Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(naphthalen-1-yl)acetamide and 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(4-fluoro­phen­yl)acetamide

The two title compounds are (di­amino­pyrimidin-2-yl)thio­acetamide derivatives. In the first structure, the pyrimidine ring is inclined to the naphthalene ring system by 55.5 (1)°, while in the second, the pyrimidine ring is inclined to the benzene ring by 58.93 (8)°. In the crystals of both compounds, mol­ecules are linked by pairs of N—H⋯N hydrogen bonds, forming inversion dimers with (8) ring motifs.

Crystal structure of the cis and trans polymorphs of bis­[μ-2-(1,3-benzo­thia­zol-2-yl)phenolato]-κ³N,O:O;κ³O:N,O-bis­[fac-tri­carbonyl­rhenium(I)]

The mol­ecular structure of the title compounds may be visualized as two octa­hedral metal coordinated units, fused through μ-oxide bridges across symmetry centres, leading to edge-sharing dimers.