Crystal structures of 1,1′-bis­(carb­oxy­meth­yl)-4,4′-bipyridinium derivatives

The crystal structures of 2-[1′-(carb­oxy­meth­yl)-4,4′-bi­pyridine-1,1′-diium-1-yl]acetate tetra­fluoro­borate, C₁₄H₁₃N₂O₄⁺·BF₄⁻ or (Hbcbpy)(BF₄), and neutral 1,1′-bis­(carboxyl­atometh­yl)-4,4′-bi­pyridine-1,1′-diium (bcbpy), C₁₄H₂₀N₂O₈, are reported.

Synthesis and crystal structures of two racemic 2-hetero­aryl-3-phenyl-2,3-di­hydro-4H-pyrido[3,2-e][1,3]thia­zin-4-ones

3-Phenyl-2-(thio­phen-3-yl)-2,3-di­hydro-4H-pyrido[3,2-e][1,3]thia­zin-4-one (C₁₇H₁₂N₂OS₂, 1) and 2-(1H-indol-3-yl)-3-phenyl-2,3-di­hydro-4H-pyrido[3,2-e][1,3]thia­zin-4-one 0.438-hydrate (C₂₁H₁₅N₃OS·0.438H₂O, 2) crystallize in space groups P2₁/n and C2/c, respectively. The asymmetric unit in each case is comprised of two parent mol­ecules, albeit of mixed chirality in the case of 1 and of similar chirality in 2 with the enanti­omers occupying the neighboring asymmetric units. Structure 2 also has water mol­ecules (partial occupancies) that form continous channels along the b-axis direction.

Syntheses and crystal structures of the five- and sixfold coordinated complexes diiso­seleno­cyanato­tris­(2-methyl­pyridine N-oxide)cobalt(II) and diiso­seleno­cyanato­tetra­kis­(2-methyl­pyridine N-oxide)cobalt(II)

The crystal structures of the title compounds, which arose from the same reaction, consist of discrete complexes in which the cobalt cations are either in a CoN₂O₃ trigonal–bipyramidal or a CoN₂O₄ octa­hedral coordination.

Crystal structure and Hirshfeld surface analysis of 6,6′-di­methyl-2,2′-bi­pyridine-1,1′-diium tetra­chlorido­cobaltate(II)

The title salt features N—H⋯Cl and C—H⋯Cl cation-to-anion hydrogen bonds and complementary anion-to-cation Cl⋯π inter­actions.

Crystal structure of tris­{N,N-di­ethyl-N′-[(4-nitro­phen­yl)(oxo)meth­yl]carbamimido­thio­ato}cobalt(III)

The synthesis, crystal structure and a Hirshfeld surface analysis of tris­{N,N-diethyl-N′-[(4-nitro­phen­yl)(oxo)meth­yl]carbamimido­thio­ato}cobalt(III) are described.

A 1:1 flavone cocrystal with cyclic trimeric perfluoro-o-phenyl­enemercury

In the title compound, mol­ecules are connected by Hg⋯O inter­actions. The 1:1 complexes pack in zigzag chains where they stack via two alternating stacking patterns, TPPM(cyclic trimeric perfluoro-o-phenyl­enemercury)–TPPM, and FLA(flavone)–FLA. The shortened F⋯F, CH⋯F and CH⋯π contacts consolidate the crystal structure.

Crystal structure of hexa­chloro­thallate within a caesium chloride–phospho­tungstate lattice Cs₉(TlCl₆)(PW₁₂O₄₀)₂·9CsCl

The cystallization and capture of hexa­chloro­thallium within the phospho­tunsgate and caesium chloride matrix is described.

Crystal structures of the isomeric dipeptides L-glycyl-L-me­thio­nine and L-me­thionyl-L-glycine

The zwitterionic, isomeric, title compounds, Gly-Met and Met-Gly are me­thio­nine-containing dipeptides, which show very different conformations in the solid state.

Crystal structures of four gold(I) complexes [AuL₂]⁺[AuX₂]⁻ and a by-product (L·LH⁺)[AuBr₂]⁻ (L = substituted pyridine, X = Cl or Br)

In the four main structures, the anions and cations are connected by aurophilic contacts, hydrogen bonds C—H⋯halogen and (in two cases) C—H⋯Au contacts. In the by-product without pyridinic N coordination a N—H⋯N bond dominates the packing pattern supported by Br⋯Br, H⋯Br, and Au⋯Br contacts.

Crystal structure and Hirshfeld surface analysis of 2-bromo­ethyl­ammonium bromide – a possible side product upon synthesis of hybrid perovskites

This study describes the synthesis, characterization, and Hirshfeld surface analysis of a small organic ammonium bromide salt. The analysis reveals a torsion angle of −64.8 (2)° between the ammonium group and the bromine substituent.

Synthesis, spectroscopic analysis and crystal structure of (N-{2-[(2-amino­eth­yl)amino]­eth­yl}-4′-methyl-[1,1′-bi­phenyl]-4-sulfonamidato)tri­carb­onylrhenium(I)

The title complex possesses pseudo-octa­hedral geometry where one face of the octa­hedron is occupied by three carbonyl ligands and the other face is occupied by one sp² nitro­gen atom of the sulfonamide group and two sp³ nitro­gen atoms of the dien backbone.

Crystal structure of tricarbon­yl[η⁴-6-exo-(tri­phenyl­phosphino)cyclo­hepta-2,4-dien-1-one]iron(0) tetra­fluoro­borate

The crystal structure of tricarbon­yl[η⁴-6-exo-(tri­phenyl­phosphino)cyclo­hepta-2,4-dien-1-one]iron(0) tetra­fluoro­borate is described. The two independent tricarbon­yl[η⁴-6-exo-(tri­phenyl­phosphino)cyclo­hepta-2,4-dien-1-one] iron(0) cations and their corresponding anions form dimers, which constitute the asymmetric unit of the structure within the (100) plane.

Synthesis and crystal structure of bis­(2-aminobenzimidazolium) catena-[metavanadate(V)]

The title compound contains infinite linear zigzag vanadate (V₂O₆)²⁻chains, constructed from corner-sharing VO₄ tetra­hedra, running parallel to the a axis.

Crystal structure and Hirshfeld surface analysis of dimeth­yl(phen­yl)phosphine sulfide

The title compound, C₈H₁₁PS, which melts below room temperature, was crystallized at low temperature. The P—S bond length is 1.9623 (5) Å and the major contributors to the Hirshfeld surface are H⋯H, S⋯H/H⋯S and C⋯H/H⋯C contacts.

Crystal structure and Hirshfeld surface analysis of a halogen bond between 2-(allyl­thio)­pyridine and 1,2,4,5-tetra­fluoro-3,6-di­iodo­benzene

The crystal structure of the mol­ecular complex between 2-(allyl­thio)­pyridine and 1,2,4,5-tetra­fluoro-3,6-di­iodo­benzene, which exhibits an N⋯I halogen bond, has been determined at 100 K.

Crystal structure of 1,2,3,4-tetra­hydro­isoquinolin-2-ium (2S,3S)-3-carb­oxy-2,3-di­hydroxy­propano­ate monohydrate

The crystal structure of 1,2,3,4-tetra­hydro­isoquinolin-2-ium (2S,3S)-3-carb­oxy-2,3- di­hydroxy­propano­ate monohydrate (ortho­rhom­bic crystal system, space group P2₁2₁2₁, Z = 4) features an intricate two-dimensional hydrogen-bond network.

Synthesis, structure and Hirshfeld surface analysis of 2-oxo-2H-chromen-4-yl penta­noate

In the title compound, the dihedral angle between the coumarin ring system and the penta­noate ring is 36.26 (8)°. A short intra­molecular C—H⋯O contact is observed.

Synthesis, crystal structure and thermal properties of catena-poly[[bis­(4-methyl­pyridine)­nickel(II)]-di-μ-thio­cyanato], which shows an alternating all-trans and cis–cis–trans-coordination of the NiS₂N^p₂N^t₂ octa­hedra (p = 4-methyl­pyridine, t = thio­cyanate)

In the crystal structure of the title compound, Ni(NCS)₂(C₆H₇N)₂ (C₆H₇N = 4-methyl­pyridine), the Ni^II cations are in an octa­hedral coordination and are linked by pairs of anionic ligands into corrugated chains in which the cations show alternating all-trans and cis–cis–trans coordination geometries. Upon heating, the title compound transforms into Ni(NCS)₂(C₆H₇N), which is isotypic to its Cd analog as proven by a Rietveld refinement.

Crystal structure and Hirshfeld surface analysis of 1-[6-bromo-2-(4-fluoro­phen­yl)-1,2,3,4-tetra­hydroquinolin-4-yl]pyrrolidin-2-one

In the crystal, mol­ecules are linked by inter­molecular N—H⋯O, C—H⋯O, C—H⋯F and C—H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, C—H⋯π inter­actions connect mol­ecules into ribbons along the b-axis direction, consolidating the mol­ecular packing.

Crystal structure determination and analyses of Hirshfeld surface, crystal voids, inter­molecular inter­action energies and energy frameworks of 1-benzyl-4-(methyl­sulfan­yl)-3a,7a-di­hydro-1H-pyrazolo­[3,4-d]pyrimidine

In the title mol­ecule, the pyrazolo­pyrimidine moiety is planar with the methyl­sulfanyl substituent lying essentially in the same plane, whereas the benzyl group is rotated well out of this plane giving the mol­ecule an approximate L shape.

The crystal structure of a mononuclear Pr^III complex with cucurbit[6]uril

A reaction between cucurbit[6]uril (CB6) with an excess of Pr(NO₃)₃·6H₂O lead to the isolation of new mononuclear complex [Pr(CB6)(NO₃)(H₂O)₅](NO₃)₂·9.56H₂O (1), which crystallizes in the P2₁/n space group. The asymmetric unit of 1 contains two crystallographically independent [Pr(CB6)(NO₃)(H₂O)₅]²⁺ complex cations, four nitrate counter-anions for charge balance and 19.12 inter­stitial water mol­ecules. The coordination environments of the Pr^III ions in 1 are formed by two carbonyl O atoms from bidentate cucurbit[6]uril units, two oxygen atoms from the bidentate nitrate anion and five water mol­ecules.

Synthesis, crystal structure and photophysical properties of a dinuclear Mn^II complex with 6-(di­ethyl­amino)-4-phenyl-2-(pyridin-2-yl)quinoline

The two Mn^II atoms in the complex display a different coordination number, viz. five with a distorted trigonal–bipyramidal Cl₃N₂ and six with a distorted octa­hedral Cl₃N₂O coordination set.

Chiral versus achiral crystal structures of 4-benzyl-1H-pyrazole and its 3,5-di­amino derivative

Despite the facile inter­conversion of its conformers in solution, 4-benzyl-1H-pyrazole adopts a chiral crystal structure (space group P2₁). Its 3,5-di­amino derivative, however, crystallizes in the centrosymmetric space group P2₁/c. In both crystal structures, the aromatic moieties are organized in alternating bilayers in which they stack in parallel columns in two orthogonal directions, and the pyrazole units form catemer motifs by N—H⋯N and N—H⋯π hydrogen bonding, respectively.

A monoclinic polymorph of chloro­thia­zide

Accessible from basic aqueous solutions, a new monoclinic polymorph of the diuretic chloro­thia­zide is described.

Two chromium(II) acetate complexes with N-heterocyclic carbene (NHC) coligands

The crystal structures of two chromium(II) acetate complexes with N-heterocyclic carbene coligands were determined.