Crystal structure of aqua­(nitrato-κO)dioxido{2-[3-(pyridin-2-yl-κN)-1H-1,2,4-triazol-5-yl-κN⁴]phenolato-κO}uranium(VI) aceto­nitrile monosolvate monohydrate

The U^VI atom exhibits a penta­gonal–bipyramidal N₂O₅ coordination environment. In the complex, the 1,2,4-triazole ligand is coordinated in a tridentate manner.

Crystal structure of fac-tricarbon­yl(quinoline-2-carboxyl­ato-κ²N,O)(tri­phenyl­arsane-κAs)rhenium(I)

In the title rhenium(I) tricarbonyl complex with tri­phenyl­arsane and deprotonated quinaldic acid ligands, the Re^I atom is in an octa­hedral coordination. Weak C—H⋯O inter­actions lead to a three-dimensional supra­molecular architecture.

Crystal structure of N-hy­droxy­picolinamide monohydrate

In C₆H₆N₂O₂·H₂O, the N-hy­droxy­picolinamide mol­ecule adopts a strongly flattened conformation. O—H⋯O inter­actions and π–π stacking inter­actions between the pyridine rings organize the crystal components into columns extending along the b axis while N—H⋯N hydrogen bonds link these columns into a two-dimensional framework parallel to (100).

Crystal structure of a Pd₄ carbonyl tri­phenyl­phosphane cluster [Pd₄(CO)₅(PPh₃)₄]·2C₄H₈O, comparing solvates

The reported homonuclear Pd₄ cluster is presented in relation to structural analogues. Gradual evaporation of the trapped solvent mol­ecules results in a unilateral contraction of the unit cell, transforming it into the solvent-free structure.

Crystal structure of an organic–inorganic supra­molecular salt based on a 4,4′-methyl­enebis(3,5-di­methyl-1H-pyrazol-2-ium) cation and a β-octa­molybdate anion

The crystal structure of the title novel organic–inorganic supra­molecular salt is based in the in situ formation of 4,4′-methyl­enebis(3,5-dimethyl-1H-pyrazol-2-ium) cations, which are engaged in N—H⋯O hydrogen bonds with β-octa­molybdate anions.

Crystal structure of 5-tert-butyl-10,15,20-tri­phenyl­porphyrin

In the title free base porphyrin, the neighbouring N⋯N distances in the center of the ring vary from 2.818 (8) to 2.998 (8) Å and the phenyl rings are tilted from the 24-atom mean plane at angles varying between 62.42 (2) to 71.63 (2)°. The free base porphyrin is characterized by a significant degree of ruffled (B_1u) distortion with contributions from domed (A_2u) and wave [E_g(y) and E_g(x)] modes.

Crystal structure of 1-benzyl-4-formyl-1H-pyrrole-3-carb­oxamide

In the title compound, the mean planes of the pyrrole and benzyl rings are almost normal to one another with a dihedral angle of 87.07 (4)°. In the crystal, mol­ecules are linked via a pair of N—H⋯O hydrogen bonds forming inversion dimers. C—H⋯O hydrogen bonds link the dimers into chains propagating along [10].

Crystal structure of N-(3-oxo­butano­yl)-L-homoserine lactone

This known quorum-sensing modulator exhibits signs of an intra­molecular attractive carbon­yl–carbonyl n→π* inter­action between the amide and lactone ester groups. Moreover,a similar n→π* inter­action is observed for the amide carbonyl group approached by the ketone oxygen donor. These inter­actions apparently affect the conformation of the uncomplexed mol­ecule, which adopts a different shape when bound to protein receptors.

Supra­molecular hydrogen-bonding patterns in the N(9)—H protonated and N(7)—H tautomeric form of an N⁶-benzoyl­adenine salt: N⁶-benzoyl­adeninium nitrate

The N⁹—H protonated and N⁷—H tautomeric form of N⁶-benzoyl­adenine cations are bridged by one of the oxygen atoms of the nitrate anion via N—H⋯O hydrogen bonds, generating a ribbon motif. The cations also form base pairs via N—H⋯O and C—H⋯N hydrogen bonds.

Crystal structure of Sr₂CdPt₂ containing linear platinum chains

The title compound, Sr₂CdPt₂, adopts the Ca₂GaCu₂ structure type and exhibits linear platinum chains with two different Pt—Pt bonds of 2.7341 (13) and 3.2010 (14) Å.

Crystal structure of μ-oxalodi­hydroxamato-bis­[(2,2′-bipyrid­yl)(di­methyl sulfoxide-κO)copper(II)] bis­(perchlorate)

In this article we report a synthetic procedure and structure of the novel dinuclear copper(II) complex, with a bridging oxalodi­hydroxamate ligand and terminal 2,2′-bi­pyridine and DMSO ligands completing the square pyramidal coordination spheres of the Cu(II) centres..

Crystal structure of catena-poly[[[trans-bis­(aceto­nitrile-κN)di­aquacobalt(II)]-μ-pyrazine-κ²N:N′] dinitrate]

The central structural motif of the title coordination polymer, [Co(C₄H₄N₂)(CH₃CN)₂(H₂O)₂(NO₃)₂]_n, is a chain composed of Co^II ions linked by bis-monodentate bridging pyrazine ligands through their N atoms. Nitrate anions are situated in the space between the Co^II chains

Crystal structure of (2Z,5Z)-3-(4-meth­oxy­phen­yl)-2-[(4-meth­oxy­phenyl)­imino]-5-[(E)-3-(2-nitro­phen­yl)allyl­idene]-1,3-thia­zolidin-4-one

The thia­zole ring of the title compound is twisted with respect to the three benzene rings, making dihedral angles of 25.52 (12), 85.77 (12) and 81.85 (13)°.

Bis[N-(2-hy­droxy­eth­yl)-N-iso­propyl­dithio­carbamato-κ²S,S′](piperazine-κN)cadmium: crystal structure and Hirshfeld surface analysis

A distorted square-pyramidal CdNS₄ coordination geometry is found in {Cd[S₂CN(ⁱPr)CH₂CH₂OH]₂[HN(CH₂CH₂)₂NH]}. The packing features supra­molecular layers sustained by O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonding.

Crystal structure of (4-cyano­pyridine-κN){5,10,15,20-tetra­kis­[4-(benzoyl­oxy)phenyl]porphyrinato-κ⁴N}zinc–4-cyano­pyridine (1/1)

In the crystal, the Zn^II cation is chelated by four pyrrole-N atoms of the porphyrinate anion and coordinated by a pyridyl-N atom of the 4-cyano­pyridine axial ligand in a distorted square-pyramidal geometry. The non-coordinating 4-cyano­pyridine mol­ecule is disordered over two positions in the supra­molecular channel formed by complex mol­ecules.

Sodium potassium hydrogen citrate, NaKHC₆H₅O₇

The crystal structure of sodium potassium hydrogen citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The most prominent feature of the structure is the chain along [111] of very short, very strong hydrogen bonds; the O⋯O distances are 2.414 and 2.400 Å.

Crystal structure of (n-but­yl)[2-(2,6-di­meth­oxy­phen­yl)-6-methyl­phen­yl](2-meth­oxy­phen­yl)phospho­nium chloride monohydrate

In a phospho­nium chloride hydrated salt containing four different substituents (H, alkyl, aryl, and biar­yl) on the P atom, the Cl⁻ ions and water mol­ecules are linked by pairs of O_water—H⋯Cl⁻ hydrogen bonds and further linked to the phospho­nium cation by P—H⁺⋯Cl⁻ and C_Ar/OMe—H⋯O_water hydrogen bonds to form an infinite one-dimensional chain along the [010] direction.

Two new polytypes of 2,4,6-tri­bromo­benzo­nitrile

Two new polymorphs of 2,4,6-tri­bromo­benzo­nitrile have been found. Together with the known polymorph, they are polytypic. One new polytype is isostructural with the previously reported crystal structure of 1,3,5-tri­bromo-2-iso­cyano­benzene.

Crystal structures of (S)-(+)-5-(3-bromo/chloro-4-isopropoxyphen­yl)-5-methyl­imidazolidine-2,4-dione

The chiral title compounds are closely related hydantoin derivatives with bromo and chloro substituents at the 3-position of the benzene ring of the isopropoxyphenyl subtituent. In the both crystals, hydantoin groups are connected by N—H⋯O hydrogen bonds, forming two-dimensional sheets, made up from (20) rings.

Crystal structure and conformational analysis of 2-hy­droxy-3-(2-methyl­prop-1-en-1-yl)naphthalene-1,4-dione

In the structure of the naphtho­quinone derivative 2-hy­droxy-3-(2-methyl­prop-1-en-1-yl)naphthalene-1,4-dione, the mol­ecules form a centrosymmetric cyclic dimer through inter­molecular O—H⋯O hydrogen bonds which, together with inter­molecular C—H⋯O hydrogen bonds and weak π–π ring inter­actions, give rise to an overall two-dimensional structure.

Two mixed-ligand lanthanide–hydrazone complexes: [Pr(NCS)₃(pbh)₂]·H₂O and [Nd(NCS)(NO₃)(pbh)₂(H₂O)]NO₃·2.33H₂O [pbh is N′-(pyridin-2-ylmethyl­idene)benzo­hydrazide, C₁₃H₁₁N₃O]

[Pr(C₁₃H₁₁N₃O)₂(NCS)₃]·H₂O contains an irregular PrN₇O₂ coordination polyhedron, whereas [Nd(C₁₃H₁₁N₃O)₂(NCS)(NO₃)(H₂O)](NO₃)·2.33H₂O contains a distorted NdN₅O₅ bicapped square anti­prism.

Poly[μ₂-aqua-aqua­[μ₃-N-butyl-N-(2-hy­droxy­ethyl)di­thio­carbamato-κ³O,O′:S]sodium]

The title mol­ecule with empirical formula, [Na(μ₃-C₆H₁₄ONCS₂)(μ₂-H₂O)(H₂O)], contains a triply bridging N-butyl-N-(2-hy­droxy­eth­yl)di­thio­carbamate anion and forms a two-dimensional polymer.

Crystal structures of (1E,4E)-1,5-bis­(5-bromo­thio­phen-2-yl)-2,4-di­methyl­penta-1,4-dien-3-one and (E)-4-(5-bromo­thio­phen-2-yl)-1,3-di­phenyl­but-3-en-2-one

Both title structures present non-classical inter­molecular C—H⋯O, C—Br⋯π, C—H⋯π and π–π inter­actions which form three-dimensional supra­molecular architectures by means of different linkages in their crystal structures.

Crystal structures of (2,2′-bi­pyridyl-κ²N,N′)bis­[N,N-bis­(2-hy­droxy­eth­yl)di­thio­carbamato-κ²S,S′]zinc dihydrate and (2,2′-bi­pyridyl-κ²N,N′)bis­[N-(2-hy­droxy­eth­yl)-N-iso­propyl­dithio­carbamato-κ²S,S′]zinc

The Zn^II atom in each of [Zn{S₂CN(CH₂CH₂OH)₂}₂(bipy)]·2H₂O, (I), and [Zn{S₂CN(iPr)CH₂CH₂OH}₂(bipy)], (II), is coordinated symmetrically by two di­thio­carbamate ligands and a 2,2′-bi­pyridine ligand resulting in an N₂S₄ donor set that defines a heavily distorted octa­hedral geometry. The mol­ecular packing features significant hydrogen bonding in each case with supra­molecular ladders found in (I) sustained by O—H⋯O hydrogen bonds, and layers in (II) sustained by O—H⋯S hydrogen bonds.

Crystal structure of apatite type Ca_2.49Nd_7.51(SiO₄)₆O_1.75

Single crystals of Ca_2.49Nd_7.51(SiO₄)₆O_1.75 have been synthesized from a mixture of Nd₂O₃, CaO and SiO₂ at 1873 K rapidly quenched to room temperature after 24 h.

catena-Poly[bis­(1,3-benzo­thia­zol-3-ium) [[di­chlorido­anti­monate(III)]-di-μ-chlorido-μ-oxido-[chlorido­anti­monate(III)]-μ-chlorido]]

In the crystal, alternating layers and chains of the organic cations and inorganic anions are connected through an extensive three-dimensional network of N—H⋯Cl and C—H⋯Cl hydrogen bonds.π–π stacking inter­actions link the mol­ecules within the layers and also link the layers together and reinforce the cohesion of the ionic structure.

Crystal structure of (μ-1,4-di­carb­oxy­butane-1,4-di­carboxyl­ato)bis­[bis­(tri­phenyl­phosphane)silver(I)] di­chloro­methane tris­olvate

The mol­ecular structure of the distorted trigonal–planar-coordinated tetra­kis­(tri­phenyl­phosphan­yl)disilver salt of butane-1,1,4,4-tetra­carb­oxy­lic acid is reported, present as a di­chloro­methane tris­olvate. The coordination complex exhibits an inversion centre through the CH₂—CH₂ bond and inter­molecular T-shaped π–π inter­actions between the phenyl rings of the PPh₃ substituents, forming a ladder-type superstructure parallel to the b axis.

Crystal structure of (Na_0.70)(Na_0.70,Mn_0.30)(Fe³⁺,Fe²⁺)₂Fe²⁺(VO₄)₃, a sodium-, iron- and manganese-based vanadate with the alluaudite-type structure

The title transition metal vanadate crystallizes in an alluaudite-type structure. The chains characterizing the alluaudite structure are built up from edge-sharing [FeO₆] octa­hedra linked together by VO₄ tetra­hedra.

Crystal structure of trans-(1,8-di­butyl-1,3,6,8,10,13-hexa­aza­cyclo­tetra­decane-κ⁴N³,N⁶,N¹⁰,N¹³)bis­(isonicotinato-κO)nickel(II) determined from synchrotron data

The Ni^II atom in the title compound shows a slightly distorted octa­hedral coordination environment to four N atoms of the aza­macrocylic ligand in the equatorial plane and two isonicotinate O atoms in axial positions. Inter­molecular N—H⋯N hydrogen bonds and π–π inter­actions consolidate the crystal packing.

Crystal structure of bis­(1,3-di­amino­propane-κ²N,N′)bis­[2-(4-nitro­phen­yl)acetato-κO]cadmium

In a cadmium complex incorporating 1,3-di­amino­propane and nitro­phenyl­acetate ligands, the Cd^II atom is located on a center of symmetry with an overall octa­hedral coordination environment. Both intra- and inter­molecular inter­actions occur between the amino and acetate groups, leading to a layered structure.

Crystal structure of zwitterionic 2-[bis­(2-meth­oxy­phen­yl)phosphanium­yl]-4-methyl­benzene­sulfonate monohydrate di­chloro­methane monosolvate

The phospho­nium–sulfonate zwitterion has the acidic H atom located on the P atom rather than the sulfonate group. The PH⁺ group is not involved in inter­molecular inter­actions.

Di­methyl and di­ethyl esters of 5,6-bis­(pyridin-2-yl)pyrazine-2,3-di­carb­oxy­lic acid: a comparison

In compound (I), the dimethyl ester of 5,6-bis­(pyridin-2-yl)pyrazine-2,3-di­carb­oxy­lic acid, pyridine ring B is inclined to pyrazine ring A by 44.8 (2)°. The N_pyrazine—C—C—N_pyridine torsion angle is −133.7 (4)°, with the N atoms trans to each other. Pyridine ring C is inclined to pyrazine ring A by 50.3 (2)°. Here the N_pyrazine—C—C—N_pyridine torsion angle is 50.7 (5)° and the N atoms are cis to one another. In compound (II), the diethyl ester, which possesses twofold rotation symmetry, the pyridine rings are inclined to the pyrazine ring by 40.7 (1)°, with the N atoms cis to one another.

6-[6-(Pyridin-2-yl)-1,2,4,5-tetra­zin-3-yl]pyridin-3-amine monohydrate

The tetra­zine derivative, as well as the water mol­ecule, of C₁₂H₉N₇·H₂O are involved in a hydrogen-bond network accompanied by π-stacking.

2-({[(Pyridin-1-ium-2-ylmeth­yl)carbamo­yl]form­amido}­meth­yl)pyridin-1-ium bis­(3,5-di­carb­oxy­benzoate): crystal structure and Hirshfeld surface analysis

The crystal structure of the title salt comprises supra­molecular tapes of dications arising from amide-N—H⋯O(amide) hydrogen bonds which thread through supra­molecular layers of anions connected via hy­droxy-O—H⋯O(carbon­yl) and charge-assisted hy­droxy-O—H⋯O(carboxyl­ate) hydrogen bonds.

Rietveld refinement of the crystal structures of Rb₂XSi₅O₁₂ (X = Ni, Mn)

Rietveld refinements show that the crystal structures of synthetic leucite silicate framework mineral analogues Rb₂XSi₅O₁₂ (X = Ni, Mn) are isostructural with the Pbca cation-ordered structure of Cs₂CdSi₅O₁₂.

Crystal structure of di­ethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate

The crystal structure of diethyl 3-(3-chloro­phen­yl)-2,2-di­cyano­cyclo­propane-1,1-di­carboxyl­ate shows one-dimensional chain substructures linked into two-dimensional layers of mol­ecules, through both C—H⋯O_carbox­yl and C—H⋯N_nitrile hydrogen bonds.

Crystal structure of di­ethyl 2-acet­oxy-2-[3-(4-nitro­phen­yl)-3-oxo-1-phenyl­prop­yl]malonate

The title compound diethyl 2-acet­oxy-2-[3-(4-nitro­phen­yl)-3-oxo-1-phenyl­prop­yl]malonate possesses a three-dimensional supra­molecular structure formed through weak C—H⋯O and C—H⋯π hydrogen bonds.

Crystal structures of methyl (E)-3-(2-chloro­phen­yl)-2-({2-[(E)-2-nitro­vin­yl]phen­oxy}meth­yl)acrylate and methyl (E)-2-({4-chloro-2-[(E)-2-nitro­vin­yl]phen­oxy}meth­yl)-3-(2-chloro­phen­yl)acrylate

In the title compounds, (I) and (II), both of which crystallize in the monoclinic space group P2₁/n, the methyl acrylate and nitro­vinyl units are relatively planar with an E conformation about the C=C bonds. The two aromatic rings are inclined to one another by 74.87 (9) and 75.65 (2)° for compounds (I) and (II), respectively. In the crystal of (I), chains along the b axis are formed via C—H⋯O hydrogen bonds. In the crystal of (II), mol­ecules are linked by C—H⋯O hydrogen bonds, forming sheets parallel to the ac plane.

Crystal structure of (1S,2R)-6,6-di­methyl-4,8-dioxo-2-phenyl­spiro­[2.5]octane-1-carbaldehyde

The title spiro-compound bears trans-bound formyl and phenyl substituents at the cyclo­propane ring. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯π contacts, resulting in a three-dimensional supra­molecular structure.

Crystal structure of 3-{[4-(2-meth­oxy­phen­yl)piperazin-1-yl]meth­yl}-5-(thio­phen-2-yl)-1,3,4-oxa­diazole-2(3H)-thione

In the crystal of the title compound, a novel biologically active agent based on 1,3,4-oxa­diazole, mol­ecules are linked by C—H⋯S hydrogen bonds and C—H⋯π inter­actions to form layers in the bc plane.