Na₃Ca₂TaO₆, a rock-salt superstructure phase with a fully ordered cation arrangement

The title quaternary oxide, trisodium dicalcium tantalum hexaoxide, is isostructural with Li₃Ni₂TaO₆, a partially ordered rock-salt phase. The Na, Ca and Ta atoms occupy octahedral sites in an orderly manner and form a cation-ordered superstructure.

On the way to sol–gels: an analysis of the intra- and intermolecular hydrogen bonding in [Ba(OH)I(H₂O)₄]

A full single-crystal structure analysis of [Ba(OH)I(H₂O)₄] reveals intra- and intermolecular hydrogen bonding, leading to a three-dimensional network. The compound is an intermediate between BaI₂ and the gel of Ba(OH)₂(H₂O)_x.

Potassium sodium tin selenide, K₃NaSn₃Se₈

The structure of K₃NaSn₃Se₈ is composed of tritetrahedral [Sn₃Se₈]⁴⁻ anions, which are separated by four-coordinate Na⁺ and eight-coordinate K⁺ cations.

Tetra-n-butyl­ammonium bis­(1,2-dimercaptoethene-1,2-dicarbo­nitrilato-S,S′)­nickel(III)

A novel Pt^II–dibenzo-18-crown-6 (DB18C6) complex

(μ-2,6-Bis{[(2-hy­droxy­phenyl)­(2-pyri­dyl­methyl)­amino]­methyl}-4-methyl­phenolato)­bis­[di­aqua­nickel(II)] ace­tate di­methyl­formamide 0.75-hy­drate

trans-Di­chloro(1,12-di­phenyl-5,8-dioxa-2,11-di­thia­dodecane-S,S′)pal­ladium(II)

Bis(di­methyl sulfoxide-S)tetra­kis­(μ-p-hydroxybenzoato-O:O′)dirhodium(II)–tetra­kis­(μ-butyrato-O:O′)bis­(di­methyl sulfoxide-S)dirhodium(II) cocrystal ethanol disolvate

Tetra­bromo(2,6-di­methyl­pyridine-N)titanium(IV), a twinned crystal structure

Two mixed-metal carboxyl­ate–base adducts

Di­aqua{6,6′-di­meth­oxy-2,2′-[propane-1,3-diylbis(nitrilo­methyl­idyne-N)]diphenolato-O,O′}nickel(II)

A ferrocenyl-substituted pseudo­titanocene complex

μ-Oxo-bis­[(2,3,12,13-tetra­bromo-5,10,15,20-tetra­phenyl­porphyrinato)­iron(III)] bis­(di­chloro­methane) solvate

Chlor­amine-B sesquihydrate

A novel three-dimensional copper(II) network via hydrogen bonds: di­aquabis[bis­(pyrazol-1-yl-κN²)methane]copper(II) diperchlorate

A dicationic gallium–oxo–hydroxide cage compound

Astemizole tetra­chloro­cuprate(II)

Hydrogen bonds and C—H⋯O interactions in N-(2-hy­droxy-1,1-di­methyl­ethyl)benzamide at 150 K

2,4,5,7-Tetra­methyl­phenanthrene at 150 K

Hydrogen bonding and C—H⋯O interactions in 2-[1-(1-naphthyl)ethyl]benzoic acid at 150 K

The antifolate trimetrexate: observation of the enzyme-binding conformation

Three meth­oxy-substituted di­ethyl 4-phenyl-2,6-di­methyl-1,4-di­hydro­pyridine-3,5-di­carboxyl­ate compounds

A synchrotron-radiation study of the lactone form of rhodamine B at 120 K

Bis(4-propargyl­oxy-3-quinolyl­thio)­methane

trans–cis S-Benzyl di­thiocarbazate

4-(N-Hy­droxy­ethyl-N-methyl­amino)­benz­aldehyde thio­semicarbazone

2,4-Bis(o-tolyl)-3-azabi­cyclo[3.3.1]nonan-9-one

trans-Tetra­chlorobis(N,N′-di­methyl­imidazolidine-2-thione)tellurium(IV), a thiourea complex of tellurium with asymmetric Te—S bonds

The addition-reaction product of 1,1,1,4,4,4-hexa­chloro-1,4-disila­butane with N-methyl­imidazole

Multicentre hydrogen bonds in a 2:1 aryl­sulfonyl­imidazol­one hydro­chloride salt

Two crystalline modifications of 2-hy­droxy­cyclo­pent-2-enone

Three leflunomide metabolite analogs

2-(2-Oxoimidazolidinyl)ethyl 2-methyl­prop-2-enoate

5-Oxo­cyclo­octane­carboxylic acid: hydrogen-bonding pattern and conformational disorder in a medium-ring ∊-keto acid

Benzyl 5-carb­oxy-4-ethyl-3-methyl­pyrrole-2-carboxyl­ate

Terbogrel, a dual-acting agent for thromboxane receptor antagonism and thromboxane synthase inhibition

Bis(3-nitro­phenyl) di­sulfide forms no C—H⋯O hydrogen bonds

(5S)-3-Oxo-4-oxa-endo-tri­cyclo[5.2.1.0^2,6]­dec-8-en-5-yl acetate

2,4,6-Tri­chloro­phenyl­iso­nitrile and 2,4,6-tri­chloro­benzo­nitrile

DL-Arginine monohydrate at 100 K

A synchrotron diffraction study of two polymorphic forms of 2,5-bis­[2-(4-methoxyphenyl)ethenyl]pyrazine

2-Hydroxy-5-[(E)-(4-meth­oxy­phenyl)­diazenyl]­benzoic acid

An inhibitor of Janus kinase 3: 4-(4-hy­droxy­phenyl­amino)-6,7-di­meth­oxy­quinazolin-1-ium chloride methanol solvate

Oxythi­amine hexa­fluorophosphate monohydrate, a thi­amine antagonist with the same conformation as thi­amine

Hydrogen bonding and C—H⋯O interactions in 4-phenanthrene­methanol at 150 K

Synthetic mansfieldite, AlAsO₄·2H₂O

Synthetic mansfieldite is confirmed to be a variscite-type phase. cis-AlO₄(H₂O)₂ octahedra and AsO₄ tetrahedra form a dense vertex-sharing network. The O—H⋯O hydrogen-bonding network has been elucidated.

Caesium vanadium selenite, Cs(VO₂)₃(SeO₃)₂

Caesium vanadium(V) selenite contains vertex-sharing layers of distorted VO₆ octahedra, capped by pyramidal selenite groups. Interlayer caesium cations complete the structure, which is isostructural with M(VO₂)₃(SeO₃)₂ (M = NH₄⁺, K⁺) and Cs(VO₂)₃(TeO₃)₂.

Tri­potassium hexa­hydrogen­hexa­molybdo­cobaltate(III) potassium nitrate tetra­hydrate, K₃[H₆CoMo₆O₂₄]·KNO₃·4H₂O

The title double salt was obtained from the reaction of Y(NO₃)₃ and K₆[H₄Co₂Mo₁₀O₃₈]·5H₂O at a pH of about 2.0. The [H₆CoMo₆O₂₄]³⁻ anion is a typical B-type Anderson-structure heteropolyanion.

catena-Poly­[[tetra­kis­[μ-(3-meth­oxy­phenyl)­acetato-O:O′]­dicopper(II)]-μ-2-amino­pyrimidine-N¹:N³]

The structure of the title compound comprises a zigzag polymer of alternating tetrakis­(μ-carboxyl­ato-O:O′)­dicopper(II) and 2-amino­pyrimidine units linked by axial Cu—N bonds, and the non-centrosymmetric structure has four unique (3-methoxy­phenyl)­acetate moieties.

Two 2,5-bis­(2-pyridinyl)-1,3,4-oxa­diazo­le–metal complexes (M = Cu and Ni)

In complexes of the ligand 3,5-bis(2-pyridinyl)-1,3,4-oxa­diazole (pod), coordination is through one pyridine and one oxa­diazole N atom, i.e. it behaves as a bidentate ligand. Octahedral coordination of the Cu or Ni metal atom in the title complexes, (I) and (II), respectively, is achieved by two pod ligands and two water mol­ecules in axial positions.

(n-Butyl­diphenyl­phosphine)­dichloro(η⁶-p-cymeme)­ruthenium(II)

The title ruthenium complex contains a monodentate (C₄H₉)PPh₂ ligand coordinated by the P atom. Coordination about the metal centre is completed by a η⁶-p-cymene ligand and two Cl atoms.

catena-Poly­[[[bis­(N,N′-di­phenyl­thio­urea)­cadmium(II)]-di-μ-thio­cyanato] dihydrate]

Bridging by the two thio­cyanate groups in centrosymmetric six-coordinate bis­(di­phenyl­thio­urea)­bis­(thio­cyanato)­cadmium(II) dihydrate leads to the formation of eight-membered [Cd—SCN→Cd—SCN→] rings that are linked at the metal atom to furnish chains running parallel to the a axis.

Sodium hydrogen nitrilo­tri­acetate dihydrate

In the title compound, the sodium ion is coordinated in a distorted octahedral manner by two carboxyl­ate O atoms and two water O atoms. Each of these water mol­ecules bridges two adjacent Na ions, resulting in two four-membered rings of the type Na–O–Na–O.

Three different functions of a phosphinic amidato ligand in LNi(LLi)(LH) {L = [^tBu₂P(O)NEt]⁻}

A pseudo-tetrahedral Ni complex has been formed as a result of incomplete bis-chelation of Ni²⁺ by L⁻. The dihedral angle at nickel is 68.8 (1)°. A trigonal–planar LiO₃ coordination is formed, with Li—O distances of 1.801 (6), 1.825 (6) and 1.842 (6) Å.

Lanthanide complexes of 2,2′-oxydi­acetate: Na₅[M(C₄H₄O₅)₃](BF₄)₂·6H₂O (M = Nd, Sm or Gd)

The three title complexes, (I)–(III), are isomorphous and isostructural and have crystallographic D₃ symmetry. The lanthanide metal ions are coordinated by nine O atoms in a skewed tricapped trigonal prismatic geometry.

Bis(2,6-di­amino-3,5-di­bromo­pyridinium) tetra­bromo­cuprate(II)

Reaction of CuBr₂ with 2,6-di­amino­pyridine in HBr solution leads to 3,5-dibromination of the pyridininium ring. The resultant cation was isolated as the [CuBr₄]²⁻ salt. The di­amino­di­bromo­pyridinium ions are planar, while the Cu^II ions have a distorted compressed tetrahedral coordination with C₂ symmetry.

Bis­[4-(di­methyl­amino)­pyridinium] hexa­chloro­stannate(IV)

The structure consists of C₇H₁₁N₂⁺ cations and centrosymmetric [SnCl₆]²⁻ octahedra. The octahedral [SnCl₆]²⁻ anion is hydrogen bonded via trans-Cl atoms to pyridinium N atoms from two cations forming (C₇H₁₁N₂)₂[SnCl₆] structural units.

mer-Tri­chloro­tris­(1,3-thia­zole-N)­ruthenium(III)

The first Ru^III–thz (thz is 1,3-thia­zole) complex characterized via X-ray diffraction, mer-[Ru­Cl₃­(C₃H₃NS)₃], is a potentially cytostatic compound and consists of discrete complex mol­ecules with an octahedral coordination sphere in which the metal centre is linked to three chloride ions and to three thz ligands through the N atoms. The compound was prepared from the reaction of K₃RuCl₆ and excess thia­zole in MeOH. The Ru—Cl and Ru—N bond distances average 2.3462 (6) and 2.0851 (19) Å, respectively.

A new inorganic–organic hybrid: tetra­imid­azolium octa­molyb­date(VI) containing the β-form of the [Mo₈O₂₆]⁴⁻ anion

The structure of the title compound consists of β-[Mo₈O₂₆]⁴⁻ polyanions and imidazolium cations. A γ→β conversion is produced in the presence of Cu(NO₃)₂·3H₂O.

The polyoxometallate [(CH₃)₄N]₂[Mo₄O₁₀(OCH₃)₄Cl₂]

The centrosymmetric [Mo₄O₁₀(OCH₃)₄Cl₂]²⁻ anion is built up of four edge-sharing octahedra, two MoO₆ and two MoO₅Cl.

Bis­(pyridine­carboxyl­ato-O,N)­(pyri­dine­carboxylic acid-O,N)­manganese(III) hy­drox­ide

In the title complex, the Mn atom is coordinated by three N atoms and three O atoms from three pyridine­carboxyl­ate ligands in a distorted octahedral geometry. One ligand is protonated and is hydrogen bonded to the hydro­xide anion.

A zigzag-type one-dimensional coordination polymer formed by (2,2-di­methyl-1,3-propane­diamine)­bis­(iso­nico­tin­ato)­platinum(II) and copper nitrate

The title compound is a one-dimensional heterometallic coordination polymer of the zigzag-type with the molecular composition [(dmpda)Pt(isonic)₂Cu(H₂O)₃](NO₃)₂, where dmpda is 2,2-di­methyl-1,3-propane­di­amine and isonic is isonicotinate. One Cu atom links two platinum complex mol­ecules through coordination to two carboxyl­ate groups from the two platinum complex units, and the polymer has repeat zigzag units in which the Cu—Pt—Cu angle is 64.9°.

Low-temperature tris­(tert-butyl 3-oxo­butan­oato)­iron(III)

The Fe atom in the low-temperature (173 K) structure of the title metal–organic chemical vapour deposition (MOCVD) precursor is octahedrally coordinated and the three chelate rings are found to be significantly non-planar, adopting a half-chair conformation with the Fe atom out of the plane. The structure exhibits only intramolecular C—H⋯O interactions.

Chloro­dimethyl(N-methyl­pyrrolidin­one)­tin(IV)-μ-chloro-di­chloro­dimethyl­tin(IV)

The title compound is found to exhibit a distorted trigonal–bipyramidal geometry at both Sn^IV atoms. The Sn—Cl—Sn angle involving the bridging chlorine ligand is 135.56 (5)°. The values of the Sn—Cl bond lengths in the bridge are 2.5704 (13) and 3.1159 (13) Å.

cis-Di­bromo-trans-di­methyl-cis-bis­(N,N-di­methyl­acet­amide)­tin(IV)

The crystal structure of the title compound shows a distorted octahedral geometry for the Sn atom. As in 1:2 complexes of di­methyl­tin dihalides with N-methyl­pyrrolidinone (NMP), the coordination of the amide ligand to Sn^IV is realised via oxy­gen.

Di­chloro­bis­(1,2-phenyl­enedi­amine)­nickel(II)

The Ni^II ion attains a trans-octahedral coordination with two bidentate phenyl­enedi­amine ligands and two chloride ions in the coordination sphere.

Di­ethyl trans-2,3-di­benzoyl-2-butenedioate

The title compound has a central double-bond length of 1.3694 (12) Å. The two benzene rings, lying on different sides of the 2-butenedioate main chain, are almost parallel to each other and nearly perpendicular to the main chain.

Éthyl 5-méthylthio-3-(4-nitrophényl)-3a-phényl-3a,4-di­hydro-3H-[1,2,4]­triazolo[4,3-a][1,5]benzodiazépine-1-carboxylate

The title compound is composed of a benzodiazepine fragment with a five-membered triazole ring fused on a seven-membered ring. The triazole ring, which has a nitrophenyl substituent, is planar and slightly twisted with respect to the nitrophenyl ring.

1-Mésityl-6-méthyl-3a,4-propano-3a,4,5,6-tétra­hydro­[1,2,4]­oxa­diazolo­[4,5-a]­[1,5]benzo­diazépin-5-one

The title compound is composed of a benzodiazepinone fragment with two five-membered rings (oxadiazole and cyclopentane) fused to the seven-membered diazepine ring. The oxadiazole ring, which bears a mesityl group, has a bipyramidal conformation, while the cyclopentane ring has an envelope conformation.

Diéthyl 10-chloro-7-méthyl-6-oxo-11b-phényl-2,3,5,6,7,11b-héxa­hydro­oxazolino[3,2-d][1,4]benzodiazépine-2,3-carboxylate

The title compound was obtained by condensation between benzodiazepine and diethyl 2,3-epoxy-1,4-butanedioate. An oxazoline ring is fused on the benzodiazepine system and has an envelope conformation.

3-(Eth­oxy­carbonyl­dihy­droxy­methyl)-2-oxo-1,2-di­hydro­quinox­aline

The product of the reaction of 3-ethoxy­carbonyl­methyl-2-oxo-1,2-di­hydro­quinoxaline with bromide was dissolved in di­methyl­form­amide for further reaction with sodium azide in water at low temperature. The unexpected compound obtained has been structurally characterized. There is a short intramolecular contact between the N1 atom and a hydroxyl group [2.772 (4) Å]. Two intermolecular hydrogen bonds participate in the molecular packing.

2,4,5-Tri­phenyl-4H-imidazol-4-yl hydro­peroxide–di­chloro­methane (2/1)

The structure of lophine peroxide was confirmed to be 2,4,5-tri­phenyl-4H-imidazol-4-yl hydro­peroxide and not the 2,5-endoperoxide. The asymmetric unit is composed of an O—H⋯N hydrogen-bonded dimer of lophine peroxide and a CH₂Cl₂ solvent mol­ecule.

(–)-(S)-2-(Fluoro­diphenyl­methyl)­pyrrolidinium chloride

The structure of the title compound (a potential auxiliary in asymmetric alkyl­ation) comprises cations and anions, linked by Cl⋯H—N—H⋯Cl hydrogen bonds (in which the F atom does not participate) into an infinite chain. The absolute configuration (S) was confirmed. The five-membered heterocycle adopts an envelope conformation, with the fluoro­di­phenyl­methyl substituent in an equatorial orientation.

Alaninyl­tryptophan hydrate, glycyl­tryptophan dihydrate and tryptophyl­glycine hydrate

Hydro­gen bonding in the three title compounds, (I>), (II>) and (III>), respectively, occurs between primary and quaternary amino, carboxylic acid and carbonyl groups of the dipeptides and the water solvate mol­ecules. The tryptophan ring portions pack in a herring-bone sheet fashion, with no significant hydrogen-bonding interactions.

10-Ethyl-3-(4-meth­oxy­phenyl)-1,2,4-triazolo­[4′,3′:2,3]-1,2,4-triazino[5,6-b]­indole

The title compound shows that the oxidative cyclization of 5-ethyl-3-(4-methoxy­benzyl­idene)­hydrazino-1,2,4-triazino­[5,6-b]­indole with ethanolic iron(II) chloride leads to the formation of linearly annelated species. The skeleton is approximately planar, except for the ethyl group.

7-Nitro­indazole

The title compound is an inhibitor of neuronal nitric oxide synthase and is also a reversible mono­amine oxidase B inhibitor. The planar benzeno­id N1H tautomer crystallizes as a dimer assisted by intramolecular N—H⋯N hydrogen bonding.

3-tert-Butyl-1-(2-pyridyl­methyl)-3H-imidazolium bromide hydrate

The structure of the title compound shows that the cation and the bromide anion are linked via the water mol­ecule through weak intermolecular hydrogen bonds.

1,2,7,8-Tetra-O-acetyl­australine

The title compound, obtained as a minor component following acetyl­ation and chromatographic fractionation of the mother liquor remaining after crystallizing castanospermine from extracts of Castanospermine australe seeds, is similar to previously determined australines, but with no intermolecular hydrogen bonding in the crystal.

2,2′-Methyl­enebis(3-hy­droxy-2-cyclo­hexen-1-one)

The two cyclo­hexene rings adopt sofa conformations and are attracted towards each other by O—H⋯O intramolecular hydrogen bonds. C—H⋯O interactions connect adjacent mol­ecules.

(E)-N-Benzyl­idene-3-chloro-4-fluoro­aniline

The title mol­ecule is substantially planar. The phenyl and 3-chloro-4-fluoro­phenyl rings are on opposite sides of the C=N bond. There is an intermolecular C—H⋯F short contact and the mol­ecules are held together in layers parallel to the bc plane.

Methyl 2-hy­droxy-2-[5′-hy­droxy-5′-(1-hy­droxy-1-methyl­ethyl)-5,2′-di­methyl­per­hydro-2,2′-bi­furanyl-5-yl]­acetate

The relative configuration was determined for the title compound, which was obtained as a mixture of epimers. There are both intra- and intermolecular hydrogen bonds, the latter forming dimers around the crystallographic centres of inversion.

Absolute configuration of a C₂-symmetric bis­(thio­phenol)

Analysis of the title bis-(−)-menthyl­carbonate derivative of trans-1,2-cyclo­pentane­diyl­bis(2-benzene­thiol), (II), determines the (−)-enantiomer of (II) to be S,S and the (+)-enantiomer to be R,R.

2-Phenyl­malon­amide

In the title compound, the amide groups are rotated out of the C(ONH₂)—C(HPh)—C(ONH₂) plane by ca 25–47° and the phenyl ring is almost perpendicular to this plane. Intermolecular N—H⋯O hydrogen bonds form a three-dimensional network.