Crystal structure and Hirshfeld surface analysis of 3-benzyl-2-[bis(1H-pyrrol-2-yl)methyl]thiophene
In the title compound, C20H18N2S, the asymmetric unit comprises two similar molecules (A and B). In molecule A, the central thiophene ring makes dihedral angles of 89.96 (12) and 57.39 (13) ° with the 1H-pyrrole rings, which are bent at 83.22 (14) ° relative to each other, and makes an angle of 85.98 (11) ° with the phenyl ring. In molecule B, the corresponding dihedral angles are 89.49 (13), 54.64 (12) ° , 83.62 (14) ° and 85.67 (11) ° , respectively. In the crystal, molecular pairs are bonded to each other by N — H...N interactions. N — H... π and C — H... π interactions furt...
Source: Acta Crystallographica Section E - December 22, 2023 Category: Chemistry Authors: Sadikhova, N.D. Atio ğ lu, Z. Guliyeva, N.A. Shelukho, E.R. Polyanskaya, D.K. Khrustalev, V.N. Akkurt, M. Bhattarai, A. Tags: crystal structure thiophene ring 1H-pyrrole ring hydrogen bonds Hirshfeld surface analysis research communications Source Type: research
Synthesis, crystal structure and properties of poly[( μ -2-methylpyridine N-oxide- κ 2O:O)bis( μ -thiocyanato- κ 2N:S)cobalt(II)]
The title compound, [Co(NCS)2(C6H7NO)]n or Co(NCS)2(2-methylpyridine N-oxide), was prepared by the reaction of Co(NCS)2 and 2-methylpyridine N-oxide in methanol. All crystals obtained by this procedure show reticular pseudo-merohedric twinning, but after recrystallization, one crystal was found that had a minor component with only a very few overlapping reflections. The asymmetric unit consists of one CoII cation, two thiocyanate anions and one 2-methylpyridine N-oxide coligand in general positions. The CoII cations are octahedrally coordinated by two O-bonding 2-methylpyridine N-oxide ligands, as well as two S- and two N-...
Source: Acta Crystallographica Section E - December 22, 2023 Category: Chemistry Authors: N ä ther, C. Jess, I. Tags: synthesis crystal structure layered structure IR spectrum thermal properties research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of dimethyl 4-hydroxy-5,4 ′ -dimethyl-2 ′ -(toluene-4-sulfonylamino)biphenyl-2,3-dicarboxylate
In the title compound, C25H25NO7S, the molecular conformation is stabilized by intramolecular O — H...O and N — H...O hydrogen bonds, which form S(6) and S(8) ring motifs, respectively. The molecules are bent at the S atom with a C — SO2 — NH — C torsion angle of − 70.86 (11) ° . In the crystal, molecules are linked by C — H...O and N — H...O hydrogen bonds, forming molecular layers parallel to the (100) plane. C — H... π interactions are observed between these layers. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - December 22, 2023 Category: Chemistry Authors: Guliyeva, N.A. Burkin, G.M. Annadurdyyeva, S. Khrustalev, V.N. Atio ğ lu, Z. Akkurt, M. Bhattarai, A. Tags: crystal structure hydrogen bonds Hirshfeld surface analysis [4 2] cycloaddition furan arylsulfonamides research communications Source Type: research
Temperature-dependent solid-state phase transition with twinning in the crystal structure of 4-methoxyanilinium chloride
We report the high temperature structure at 250 K and the low-temperature structure at 100 K. In the low-temperature structure, the – NH3 hydrogen atoms are ordered and this group has a different orientation in each independent molecule, in keeping with optimizing N — H...Cl hydrogen bonding, some of which are bifurcated: these hydrogen bonds have N...Cl distances in the range 3.1201 (8) – 3.4047 (8) Å . In the single cation of the high-temperature structure, the NH hydrogen atoms are disordered into the average of the two low-temperature positions and the N...Cl hydrogen bond distances are in th...
Source: Acta Crystallographica Section E - December 22, 2023 Category: Chemistry Authors: Uppu, R.M. Babu, S. Fronczek, F.R. Tags: crystal structure 4-alkoxyacetanilides 4-alkoxyanilinium salts nonsteroidal analgesics mechanisms of toxicity research communications Source Type: research
Crystal structure and Hirshfeld-surface analysis of diaquabis(5-methyl-1H-1,2,4-triazole-3-carboxylato)copper(II)
The title compound, [Cu(HL)2(H2O)2] or [Cu(C4H4N3O2)2(H2O)2], is a mononuclear octahedral CuII complex based on 5-methyl-1H-1,2,4-triazole-3-carboxylic acid (H2L). [Cu(HL)2(H2O)2] was synthesized by reaction of H2L with copper(II) nitrate hexahydrate (2:1 stoichiometric ratio) in water under ambient conditions to produce clear light-blue crystals. The central Cu atom exhibits an N2O4 coordination environment in an elongated octahedral geometry provided by two bidentate HL − anions in the equatorial plane and two water molecules in the axial positions. Hirshfeld surface analysis revealed that the most important contributi...
Source: Acta Crystallographica Section E - December 22, 2023 Category: Chemistry Authors: Petrenko, Y.P. Vynohradov, O.S. Khomenko, D.M. Doroshchuk, R.O. Raspertova, I.V. Shova, S. Lampeka, R.D. Tags: copper copper complexes crystal structure 1,2,4-triazole X-ray crystallography Hirshfeld surface analysis research communications Source Type: research
Crystal structure of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlorido(2-{[(2-methoxyethyl)(methyl)amino]methyl}benzylidene)ruthenium
The title compound, [RuCl2(C33H43N3O)], is an example of a new generation of N,N-dialkyl ruthenium catalysts with an N — Ru coordination bond as part of a six-membered chelate ring. The Ru atom has an Addison τ parameter of 0.244, which indicates a geometry intermediate between square-based pyramidal and trigonal – bipyramidal. The complex shows the usual trans arrangement of the two chlorides, with Ru — Cl bond lengths of 2.3515 (8) and 2.379 (7) Å , and a Cl — Ru — Cl angle of 158.02 (3) ° . One of the chlorine atoms and the atoms of the 2-methoxy-N-methyl-N-[(2-methylphenyl)methyl]ethane-1-a...
Source: Acta Crystallographica Section E - December 19, 2023 Category: Chemistry Authors: Mammadova, G.Z. Atio ğ lu, Z. Akkurt, M. Grigoriev, M.S. Volchkov, N.S. Azizova, A.N. Bhattarai, A. Antonova, A.S. Tags: crystal structure ruthenium catalyst Hoveyda – Grubbs catalyst olefin metathesis research communications Source Type: research
Crystal structures of sixteen phosphane chalcogenide complexes of gold(I) chloride, bromide and iodide
The structures of 16 phosphane chalcogenide complexes of gold(I) halides, with the general formula R13-nR2nPEAuX (R1 = t-butyl; R2 = isopropyl; n = 0 to 3; E = S or Se; X = Cl, Br or I), are presented. The eight possible chlorido derivatives are: 1a, n = 3, E = S; 2a, n = 2, E = S; 3a, n = 1, E = S; 4a, n = 0, E = S; 5a, n = 3, E = Se; 6a, n = 2, E = Se; 7a, n = 1, E = Se; and 8a, n = 0, E = Se, and the corresponding bromido derivatives are 1b – 8b in the same order. However, 2a and 2b were badly disordered and 8a was not obtained. The iodido derivatives are 2c, 6c and 7c (numbered as for the series a and b). All structu...
Source: Acta Crystallographica Section E - December 19, 2023 Category: Chemistry Authors: Upmann, D. Jones, P.G. Bockfeld, D. T â rcoveanu, E. Tags: crystal structure gold(I) halides phosphane chalcogenides secondary interactions research communications Source Type: research
Crystal structure of 2-[(5-amino-1-tosyl-1H-pyrazol-3-yl)oxy]-1-(4-methoxyphenyl)ethan-1-one 1,4-dioxane monosolvate
In the structure of the title compound, C19H19N3O5S · C4H8O2, the two independent dioxane molecules each display inversion symmetry. The pyrazole ring is approximately parallel to the aromatic ring of the oxy-ethanone group and approximately perpendicular to the tolyl ring of the sulfonyl substituent. An extensive system of classical and `weak' hydrogen bonds connects the residues to form a layer structure parallel to (201), within which dimeric subunits are conspicuous; neighbouring layers are connected by classical hydrogen bonds to dioxanes and by `weak' hydrogen bonds from Htolyl donors. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - December 19, 2023 Category: Chemistry Authors: Metwally, N.H. Elgemeie, G.H. Jones, P.G. Tags: crystal structure pyrazole tosyl hydrogen bond research communications Source Type: research
Crystal structure of a water oxidation catalyst solvate with composition (NH4)2[FeIV(L-6H)] · 3CH3COOH (L = clathrochelate ligand)
The synthetic availability of molecular water oxidation catalysts containing high-valent ions of 3d metals in the active site is a prerequisite to enabling photo- and electrochemical water splitting on a large scale. Herein, the synthesis and crystal structure of diammonium { μ -1,3,4,7,8,10,12,13,16,17,19,22-dodecaazatetracyclo[8.8.4.13,17.18,12]tetracosane-5,6,14,15,20,21-hexaonato}ferrate(IV) acetic acid trisolvate, (NH4)2[FeIV(C12H12N12O6)] · 3CH3COOH or (NH4)2[FeIV(L – 6H)] · 3CH3COOH is reported. The FeIV ion is encapsulated by the macropolycyclic ligand, which can be described as a dodeca-aza-quadricyclic cage ...
Source: Acta Crystallographica Section E - December 19, 2023 Category: Chemistry Authors: Plutenko, M.O. Shylin, S.I. Shova, S. Blinder, A.V. Fritsky, I.O. Tags: clathrochelate cage complex high-valent iron template synthesis crystal structure research communications Source Type: research
Crystal structure of dilithium biphenyl-4,4 ′ -disulfonate dihydrate
The asymmetric unit of the title compound, μ -biphenyl-4,4 ′ -disulfonato-bis(aqualithium), [Li2(C12H8O6S2)(H2O)2] or Li2[Bph(SO3)2](H2O)2, consists of an Li ion, half of the diphenyl-4,4 ′ -disulfonate [Bph(SO3 − )2] ligand, and a water molecule. The Li ion exhibits a four-coordinate tetrahedral geometry with three oxygen atoms of the Bph(SO3 − )2 ligands and a water molecule. The tetrahedral LiO4 units, which are interconnected by biphenyl moieties, form a layer structure parallel to (100). These layers are further connected by hydrogen-bonding interactions to yield a three-dimensional network. (Source: Acta Cry...
Source: Acta Crystallographica Section E - December 12, 2023 Category: Chemistry Authors: Kumagai, H. Kawata, S. Ogihara, N. Tags: crystal structure hydrogen bonding Li ion research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of a new benzimidazole compound, 3-{1-[(2-hydroxyphenyl)methyl]-1H-1,3-benzodiazol-2-yl}phenol
The title compound, C20H16N2O2, is composed of two monosubstituted benzene rings and one benzimidazole unit. The benzimidazole moiety subtends dihedral angles of 46.16 (7) and 77.45 (8) ° with the benzene rings, which themselves form a dihedral angle of 54.34 (9) ° . The crystal structure features O — H...N and O — H...O hydrogen-bonding interactions, which together lead to the formation of two-dimensional hydrogen-bonded layers parallel to the (101) plane. In addition, π – π interactions also contribute to the crystal cohesion. Hirshfeld surface analysis indicates that the most significant contacts i...
Source: Acta Crystallographica Section E - December 12, 2023 Category: Chemistry Authors: Bouhidel, Z. Sahli, K. Cherouana, A. Tags: benzimidazole single crystal X-ray diffraction hydrogen bonding intermolecular interactions Hirshfeld surface analysis research communications Source Type: research
The synthesis and structural properties of a chloridobis{N-[(4-methoxyphenyl)imino]pyrrolidine-1-carboxamide}zinc(II) (acetonitrile)trichloridozincate coordination complex
The title complex, [ZnCl(C12H15N3O2)2][ZnCl3(CH3CN)], was synthesized and its structure was fully characterized through single-crystal X-ray diffraction analysis. The complex crystallizes in the orthorhombic system, space group Pbca (61), with a central zinc atom coordinating one chlorine atom and two pyrrolidinyl-4-methoxyphenyl azoformamide ligands in a bidentate manner, utilizing both the nitrogen and oxygen atoms in a 1,3-heterodiene (N=N — C=O) motif for coordinative bonding, yielding an overall positively (+1) charged complex. The complex is accompanied by a [(CH3CN)ZnCl3] − counter-ion. The crystal data show tha...
Source: Acta Crystallographica Section E - December 7, 2023 Category: Chemistry Authors: Tiwari, L. Waynant, K.V. Tags: crystal structure coordination complex zinc(II) arylazoformamide research communications Source Type: research
New copper carboxylate pyrene dimers: synthesis, crystal structure, Hirshfeld surface analysis and electrochemical characterization
Two new copper dimers, namely, bis(dimethyl sulfoxide)tetrakis( μ -pyrene-1-carboxylato)dicopper(Cu — Cu), [Cu2(C17H9O2)4(C2H6OS)2] or [Cu2(pyr-COO − )4(DMSO)2] (1), and bis(dimethylformamide)tetrakis( μ -pyrene-1-carboxylato)dicopper(Cu — Cu), [Cu2(C17H9O2)4(C3H7NO)2] or [Cu2(pyr-COO − )4(DMF)2] (2) (pyr = pyrene), were synthesized from the reaction of pyrene-1-carboxylic acid, copper(II) nitrate and triethylamine from solvents DMSO and DMF, respectively. While 1 crystallized in the space group P\overline{1}, the crystal structure of 2 is in space group P21/n. The Cu atoms have octahedral geometries, with four o...
Source: Acta Crystallographica Section E - December 7, 2023 Category: Chemistry Authors: Nogu é -Guzm á n, V.C. Burgos-Suazo, A. Rivera-Reyes, J.O. Montes Qui ñ ones, V.P. Ramis-Aybar, P.C. Burgos-Jim é nez, A.C. Gonz á lez-Nieves, K. Pi ñ ero-Cruz, D.M. Tags: dicopper carboxylate pyrene π – stacking crystal structure research communications Source Type: research
Synthesis, crystal structure and hydrogenation properties of MgxLi3 − xB48 − y (x = 1.11, y = 0.40)
The ternary magnesium/lithium boride, MgxLi3 − xB48 − y (x = 1.11, y = 0.40, idealized formula MgLi2B48), crystallizes as its own structure type in P43212, which is closely related to the structural family comprising α -AlB12, Be0.7Al1.1B22 and tetragonal β -boron. The asymmetric unit of title structure contains two statistical mixtures Mg/Li in Wyckoff sites 8b with relative occupancies Mg:Li = 0.495 (9):0.505 (9) and 4a with Mg:Li = 0.097 (8):0.903 (8). The boron atoms occupy 23 8b sites and two 4a sites. One of the latter sites has a partial occupancy factor of 0.61 (2). Both unique...
Source: Acta Crystallographica Section E - December 5, 2023 Category: Chemistry Authors: Pavlyuk, N. Milashius, V. Kordan, V. Pavlyuk, V. Tags: crystal structure intermetallic compounds hydrides research communications Source Type: research
Dimorphism of [Bi2O2(OH)](NO3) – the ordered Pna21 structure at 100 K
The re-investigation of [Bi2O2(OH)](NO3), dioxidodibismuth(III) hydroxide nitrate, on the basis of single-crystal X-ray diffraction data revealed an apparent structural phase transition of a crystal structure determined previously (space group Cmc21 at 173 K) to a crystal structure with lower symmetry (space group Pna21 at 100 K). The Cmc21 → Pna21 group – subgroup relationship between the two crystal structures is klassengleiche with index 2. In contrast to the crystal structure in Cmc21 with orientational disorder of the nitrate anion, disorder does not occur in the Pna21 structure. Apart from the disorder of...
Source: Acta Crystallographica Section E - November 30, 2023 Category: Chemistry Authors: Weil, M. Missen, O.P. Mills, S.J. Tags: crystal structure phase transition ordered structure [Bi2O2]2 nitrate group – subgroup relationship ä rnighausen tree research communications Source Type: research
