Crystal structure of Ag₂(μ-SCN)₂(NH₃)₄

The mol­ecular structure of Ag₂(SCN)₂(NH₃)₄ consists of [Ag(SCN)(NH₃)₂]₂ dimers with an Ag⋯Ag separation of 3.0927 (6) Å.

Crystal structure of (acetato-κO)(ethanol-κO)[(9S,17S,21S,29S)-9,17,21,29-tetra­hydroxy-18,30-dioxa­octa­cyclo­[18.10.0.0^2,7.0^8,19.0^9,17.0^11,16.0^21,29.0^23,28]triaconta-1,3,5,7,11(16),12,14,19,23(28),24,26-undeca­ene-10,22-dione-κ³O¹⁸,O²¹,O²²]caesium ethanol monosolvate

The title compound, C₂₈H₁₆O₈·Cs⁺CH₃O⁻·2CH₃CH₂OH, was formed in the supra­molecular reaction between a vasarene analogue and caesium fluoride, where the F⁻ ion has been replaced by acetate.

Crystal structure of di­aqua­bis­(4-tert-butyl­benzoato-κO)bis­(nicotinamide-κN¹)cobalt(II) dihydrate

The asymmetric unit of the monomeric cobalt complex, [Co(C₁₁H₁₃O₂)₂(C₆H₆N₂O)₂(H₂O)₂]·2H₂O, contains one half of the complex mol­ecule, one coordinating and one non-coordinating water, one 4-tert-butyl­benzoate (TBB) ligand and one nicotinamide (NA) ligand; the Co atom lies on an inversion centre. The coordinating water mol­ecules are hydrogen bonded to the carboxyl O atoms [O ⋯ O = 2.6230 (17) Å], enclosing an S(6) hydrogen-bonding motif, while inter­molecular O—H⋯O hydrogen bonds link two of the non-coordinating water mol­ecules to the coordinating water mol­ecules and NA anions. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules, enclosing (8), (10) and (12) ring motifs, forming layers parallel to (001).

Crystal structure of poly[N,N-di­ethyl-2-hy­droxy­ethan-1-aminium [μ₃-cyanido-κ³C:C:N-di-μ-cyanido-κ⁴C:N-dicuprate(I)]]

A cyanide-bridged anionic three-dimensional network solid is described, with mol­ecular formula {Cu₂(CN)₃}⁻. Charge neutrality is provided by guest N-protonated N,N-di­ethyl­ethano­lamine mol­ecules.

Crystal structure of bis­(benzoato-κO)di­butyl­tin(IV), nBu₂Sn(bzo)₂

The title compound, [Sn(C₄H₉)₂(C₆H₅COO)₂], was synthesized in order to study the inter­action between di-n-butyl­tin(IV) oxide and some carb­oxy­lic acids. Di-n-butyl­tin(IV) dibenzoate, nBu₂Sn(obz)₂, exhibits the same structural features as other diorganotin(IV) dibenzoates characterized by an unsymmetrical bidentate bonding mode [Δ(Sn—O) ≃ 0.4 Å] of the two benzoate groups to tin.

Crystallographic and spectroscopic characterization of (R)-O-acetyl­mandelic acid

The title compound is a resolved chiral ester derivative of mandelic acid containing an acetate group and a carb­oxy­lic acid group, which engage in inter­molecular hydrogen bonding, forming chains extending parallel to [001].

Crystal structure of hexa­kis­(di­methyl sulfoxide-κO)manganese(II) diiodide

The title salt consists of isolated octa­hedrally shaped [Mn(DMSO)₆]²⁺ cations (DMSO is dimethyl sulfoxide) and two I⁻ anions, held together through weak C—H⋯I inter­actions.

Crystal structure of bis­{4-bromo-2-[(carb­amim­idamido­imino)­meth­yl]phenolato-κ³N,N′,O}cobalt(III) nitrate di­methyl­formamide monosolvate

In [Co(C₈H₈BrN₄O)₂]NO₃·C₃H₇NO, the ligand mol­ecules are deprotonated at the phenol O atom and octa­hedrally coordinate the Co^III atoms through the azomethine N and phenolate O atoms in a mer configuration. In the crystal lattice, the cations are arranged in layers in the ab plane divided by the nitrate anions and solvent mol­ecules. All of the amine H atoms are involved in hydrogen bonding to nitrate, DMF or ligand O atoms or to one of the Br atoms, forming two-dimensional networks.

Crystal structures of organoplatinum complexes containing alkyl­eugenoxyacetate and p-chloro­aniline

In the title trans-di­chlorido­platinum(II) complexes, the central Pt^II atom is further coordinated by the p-chloro­aniline N atom and ethyl­enic double bond of alkyl­eugenoxyacetate.

Crystal structure of trans-N,N′-bis­(3,5-di-tert-butyl-2-hy­droxy­phen­yl)oxamide methanol monosolvate

In the title solvate, the oxamide derivative presents the same conformation as in the unsolvated mol­ecule, but the lattice solvent introduces disorder for various functional groups.

Crystal structure of bis­(isonicotinamide-κN¹)bis­(thio­cyanato-κN)zinc

The crystal structure consists of discrete tetra­hedral complexes, that are linked by inter­molecular N—H⋯O, C—H⋯O and N—H⋯O hydrogen bonding.

Crystal structures of three 6-substituted coumarin-3-carboxamide derivatives

Three coumarin derivatives display intra­molecular N—H⋯O and weak C—H⋯O hydrogen bonds, which probably contribute to the approximate planarity of the mol­ecules. The supra­molecular structures feature C—H⋯O hydrogen bonds and π–π inter­actions, as confirmed by Hirshfeld surface analyses.

Crystal structure of 2-(4-acetyl­anilino)-2-oxo­ethyl 3-(4-hy­droxy­phen­yl)propionate

In the crystal of the title compound, a supra­molecular sheet structure is formed through N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds.

Crystal structure of an unknown solvate of (piperazine-κN){5,10,15,20-tetra­kis­[4-(benzo­yloxy)phen­yl]porphyrinato-κ⁴N}zinc

The mol­ecular structure of the piperazine[5,10,15,20-(tetra­phenyl­benzoate)porphyrinato-κ⁴N]zinc(II) complex is composed of parallel pairs of layers with an inter­layer distance of 4.100 Å while the distance between two pairs of layers is 4.047 Å.

Disodium hydrogen citrate sesquihydrate, Na₂HC₆H₅O₇(H₂O)_1.5

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

Crystal structure of di­methyl 3,4,5,6-tetra­phenyl­cyclo­hexa-3,5-diene-1,2-di­carboxyl­ate

In the title compound, C₃₄H₂₈O₄, the cyclo­hexa­diene ring has a screw-boat conformation. All four phenyl rings in the two independent mol­ecules are arranged in a propeller-like conformation. The two mol­ecules exhibit S,R- and R,S- chirality and are connected via C—H⋯O inter­molecular inter­actions.

Crystal structure of ethyl 4-[(E)-(4-hy­droxy-3-meth­oxy­benzyl­idene)amino]­benzoate: a p-hy­droxy Schiff base

The title p-hy­droxy Schiff base, is the product of a condensation reaction between benzocaine and vanillin. The benzyl­idine and benzoate rings are inclined to one another by 24.58 (8)°, and the conformation about the C=N bond is E.

Crystal structure of (E)-2-[(2-bromopyridin-3-yl)methyl­idene]-6-meth­oxy-3,4-di­hydro­naphthalen-1(2H)-one and 3-[(E)-(6-meth­oxy-1-oxo-1,2,3,4-tetra­hydro­naphthalen-2-yl­idene)meth­yl]pyridin-2(1H)-one

The title compounds C₁₇H₁₄BrNO₂ (I), and C₁₇H₁₅NO₃ (II), were obtained from the reaction of 6-meth­oxy-3,4-di­hydro-2H-naphthalen-1-one and 2-bromo­nicotinaldehyde in ethanol. Compound (I) was the expected product and compound (II) was the oxidation product from air exposure.

Redetermination of ruizite, Ca₂Mn³⁺₂[Si₄O₁₁(OH)₂](OH)₂·2H₂O

The crystal structure of ruizite, ideally Ca₂Mn³⁺₂[Si₄O₁₁(OH)₂](OH)₂·2H₂O was redetermined based on single-crystal X-ray diffraction data of a natural sample from the Wessels mine, Northern Cape Province, South Africa, in space group C2. All non-H atoms were refined with anisotropic displacement parameters and all hydrogen atoms were located, improving upon previous results and yielding a significantly lower R factor.

Weak inter­actions in the crystal structures of two indole derivatives

The weak inter­molecular inter­actions in two indole derivatives are described.

Crystal structure of 6-hy­droxy-5-(2-meth­oxy­phen­oxy)-2,2′-bipyrimidin-4(3H)-one

In the crystal, a combination of N—H⋯O and O—H⋯O hydrogen bonds links the mol­ecules of the title compounds into a chain of rings.

Crystal structure of a one-dimensional looped-chain silver(I) coordination polymer: catena-poly[[silver(I)-bis­{μ-4-[1-(5′-iso­propyl-[1,1′:3′,1′′-terphen­yl]-2′-yl)-1H-imidazol-2-yl]pyridine-κ²N:N′}] nitrate methanol monosolvate monohydrate]

The reaction of Ag^I with the pyridyl­imidazol ligand 4-(1-(5′-isopropyl-[1,1′:3′,1′′-terphen­yl]-2′-yl)-1H-imidazol-2-yl)pyridine, afforded a nitrate-free one-dimensional looped-chain polymeric structure. The Ag^I cation adopts a highly distorted tetra­hedral geometry coordinated by two pyridine N atoms and two imidazole N atoms from four individual ligands.

Crystal structure of racemic [(1R,2S,3R,4S,6S)-2,6-bis­(furan-2-yl)-4-hy­droxy-4-(thio­phen-2-yl)cyclo­hexane-1,3-di­yl]bis­(thio­phen-2-yl­methanone)

The central cyclo­hexane ring has a chair conformation. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming layers parallel to (100).

Crystal structures of (E)-N′-(2-hy­droxy-5-methyl­benzyl­idene)isonicotinohydrazide and (E)-N′-(5-fluoro-2-hy­droxy­benzyl­idene)isonicotinohydrazide

The title isonicotinohydrazides adopt an E conformation about the C=N bonds and in each mol­ecule there is an intra­molecular O—H⋯N hydrogen bond, forming an S(6) ring motif. In the crystals of both compounds, zigzag chains are formed via N—H⋯N hydrogen bonds, in the [10] the first compound and [010] for the other.

Crystal structure and Hirshfeld-surface analysis of (benzene­carbo­thio­amide-κS)bromido­bis­(tri­phenylphosphane-κP)silver(I)

The mononuclear complex exhibits a distorted tetra­hedral coordination geometry about the metal atom, arising from one S atom of the benzene­carbo­thio­amide ligand, two P atoms of two tri­phenyl­phosphane mol­ecules and one bromide ion. An intra­molecular N—H⋯Br hydrogen bond is observed and in the crystal structure, inversion dimers linked by pairs of N—H⋯Br and C—H⋯Br hydrogen bonds are observed. In addition, C—H⋯π inter­actions occur, leading to [101] chains.

Crystal structures of bis­(phen­oxy)silicon phthalocyanines: increasing π–π inter­actions, solubility and disorder and no halogen bonding observed

We report the syntheses and characterization of three solution-processable phen­oxy silicon phthalocyanines (SiPcs). The π–π inter­actions between the aromatic SiPc cores were studied. In all three cases, the solubility of the mol­ecules was increased by the addition of phen­oxy groups while maintaining π–π inter­actions between the aromatic SiPc groups.

Li₂GeMo₃O₈: a novel reduced molybdenum oxide containing Mo₃O₁₃ cluster units

The title compound crystallizes in the space group P6₃mc and is isotypic with Li₂SnMo₃O₈ and Li₂InMo₃O_8. Its crystal structure contains triangular Mo₃ clusters units whereby the tetra­valent oxidation state of the germanium atom leads to 8 electrons per Mo₃ cluster.

Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo­cyclo­but-1-en-1-yl)-1H-imidazol-3-ium

In the crystal of the inner salt of the title compound, N—H⋯O and C—H⋯O hydrogen bonds form an (9) ring motif.

Crystal structure of bis­[4-(di­methyl­amino)­pyridinium] aqua­bis­(oxalato)oxidovanadate(IV) dihydrate

The vanadium(IV) atom in the title compound is located on a twofold rotation axis and has a distorted octa­hedral coordination sphere made up from two symmetry-related oxalate ligands, one vanadyl O atom and a water mol­ecule.

Crystal structure of chlorido­[trans-1-(di­phenyl­phosphane­thioyl-κS)-2-(di­phenyl­phosphano­yl)ethene]gold(I) di­chloro­methane hemisolvate

The title compound crystallizes with a trans-O—P⋯P—S geometry of the groups either side of the C=C double bond.

Synthesis and crystal structure of [2,7,12-tri­methyl-3,7,11,17-tetra­aza­bicyclo­[11.3.1]hepta­deca-1(17),13,15-triene-κ⁴N]copper(II) bis­(perchlorate)

A copper(II) complex of a pyridine-containing macrocycle (PyMAC) reveals a six-coordinated octa­hedral Cu^II complex with a tetra­dentate amino­pyridine macrocycle ligand surrounding the metal centre in a square-planar geometry. Two weakly bound perchlorate counter-ions occupy the axial sites above and below the macrocyclic plane.

Crystal structure of the tetra­gonal polymorph of bis­(1-ethyl-3-methyl­imidazolium) tetra­bromido­cadmate

The title structure represents the tetra­gonal polymorph (the other known structure being monoclinic) and is isotypic with its [MBr₄] analogues (M = Co, Ni, Zn).

The alluaudite-type crystal structures of Na₂(Fe/Co)₂Co(VO₄)₃ and Ag₂(Fe/Co)₂Co(VO₄)₃

The transition metal orthovanadates Na₂(Fe/Co)₂Co(VO₄)₃ and Ag₂(Fe/Co)₂Co(VO₄)₃ are isotypic and crystallize in an alluaudite-type structure.

Crystal structure of 4-methyl-2,6,7-trioxa-1-phosphabi­cyclo­[2.2.2]octa­ne

The title compound has a bi­cyclo­[2.2.2] structure with the P atom at the prow and the bridge-head C atom, with the bonded methyl group, at the stern. The three six-membered rings in the bi­cyclo­[2.2.2] structure have essentially identical good boat conformations.

N′-[(1E)-(5-Nitro­furan-2-yl)methyl­idene]thio­phene-2-carbohydrazide: crystal structure and Hirshfeld surface analysis

The title mol­ecule is curved as seen in the dihedral angle [27.4 (2)°] between the outer rings. Supra­molecular chains about a 4₁ screw axis are formed by amide-N—H⋯O(carbon­yl) hydrogen bonding.

Crystal structure of di­aqua­bis­(7-di­ethyl­amino-3-formyl-2-oxo-2H-chromen-4-olato-κ²O³,O⁴)zinc(II) di­methyl sulfoxide disolvate

A near-perfect octa­hedral zinc(II) complex coordinated to two coumarin fluoro­phores.

Structural characterization of two benzene-1,2-di­amine complexes of zinc chloride: a mol­ecular compound and a co-crystal salt

The structures of two zinc complexes containing bidentate benzene-1,2-di­amine ligands are reported. (Benzene-1,2-di­amine-κ²N,N′)di­chloro­idozinc displays a distorted tetra­hedral geometry. The 1:1 co-crystal salt trans-di­aqua­bis­(4,5-di­methyl­benzene-1,2-di­amine- κ²N,N′)zinc chloride 4,5-di­methyl­benzene-1,2-di­amine exhibits a tetra­gonally distorted octa­hedral zinc coordination sphere.

Crystal structure of 4-amino-5-chloro-2,6-di­methyl­pyrimidinium thio­phene-2,5-di­carboxyl­ate

In the title salt, the cations and anions are linked through O—H⋯O,N—H⋯O, N—H⋯N and π–π stacking inter­actions, forming double layers parallel to (101). Weak C—H⋯O and C—H⋯S hydrogen bonds connect the double layers into a three-dimensional network.

Crystal structure of bis­(N,N,N′,N′-tetra­methyl­guanidinium) tetra­chlorido­cuprate(II)

The crystal structure of bis­(tetra­methyl­guanidinium) tetra­chlorido­cuprate(II) contains distorted tetra­hedral [CuCl₄]²⁻ anions and tetra­methyl­guanidinium cations held together through N—H⋯Cl and C—H⋯Cl hydrogen bonds.

Crystal structure of non-centrosymmetric bis­(4-meth­oxy­benzyl­ammonium) tetra­chlorido­zincate

The crystal structure of the new non-centrosymmetric organic–inorganic hybrid salt (C₈H₁₂NO)₂[ZnCl₄], consists of 4-meth­oxy­benzyl­ammonium cations sandwiched between tetra­chlorido­zincate anionic layers running parallel to the ac plane.

Two polymorphs of trans-[3-(3-nitro­phen­yl)oxiran-2-yl](phen­yl)methanone

The title compound, C₁₅H₁₁NO₄, crystallizes in two polymorphic forms, centrosymmetric monoclinic and chiral ortho­rhom­bic. The geometry of the mol­ecules in the two polymorphs is slightly different, possibly due to inter­molecular inter­actions. A number of C—H⋯O inter­molecular inter­actions, involving both O atoms of the nitro as well the benzoyl groups, stabilize the crystal structures.

Crystal structure of Cr-bearing Mg₃BeAl₈O₁₆, a new polytype of magnesiotaaffeite-2N′2S

The crystal structure of a new polytype of magnesiotaaffeite-2N′2S is described. The S (Mg₂Al₄O₈) and N′ (BeMgAl₄O₈) modules have the stacking sequence N′SSN′′.