Crystal structure and Hirshfeld surface analysis of a new mononuclear copper(II) complex: [bis(pyridin-2-yl- κ N)amine](formato- κ O)(m-hydroxybenzoato- κ 2O,O ′ )copper(II)
A new mononuclear copper(II) complex, [Cu(C7H5O3)(HCO2)(C10H9N3)], containing mixed N- and O-donor ligands, 2,2 ′ -dipyridylamine (dpyam) and m-hydroxybenzoate (m-OHbenz), has been obtained from a solvent mixture. The coordination environment of the CuII ion is distorted square-pyramidal with a [N2O3] coordination set originating from the chelating dpyam and m-OHbenz ligands in the basal plane and the O atom of a formato ligand at the apical position. The crystal structure of the title complex is stabilized by N — H...O, O — H...O, C — H...O hydrogen-bonding, π – π and C — H... π intermolecular interactions,...
Source: Acta Crystallographica Section E - November 2, 2023 Category: Chemistry Authors: Chaisuriya, W. Chainok, K. Wannarit, N. Tags: copper(II) ternary complex m-hydroxybenzoate 2,2 ′ -dipyridylamine crystal structure Hirshfeld surface analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of triazatriborinotris[1,3,2]benzodiazaborole acetone disolvate
The title compound, alternatively known as benzodiazaborole trimer, C18H15B3N6 · 2C3H6O, at 100 K crystallizes in the triclinic system, space group P\overline{1}. The structure displays N — H...O hydrogen bonding connecting the main molecule with the crystallization solvent. Disorder of the main molecule is observed with occupancy factors refined to 0.8922 (14):0.1078 (14). The packing of the crystal shows a parallel-displaced atom-centered orientation with 3.30 (2) Å between the planes of the rings. In the solid state, the title compound is linked with weak C — H... π interactions, which is supp...
Source: Acta Crystallographica Section E - October 31, 2023 Category: Chemistry Authors: Streeter, C. Wheeler, K.A. Lamm, A.N. Tags: crystal structure Hirshfeld surface analysis borazine benzodiazaborole research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of bis(3-aminopyrazole- κ N1)bis(3-aminopyrazole- κ N2)bis(nitrato- κ O)copper(II)
In the crystal structure of the title compound, [Cu(NO3)2(C3H5N3)4], the CuII atom is situated on an inversion center (Wyckoff position 2c of space group P21/n) and shows an octahedral [N4O2] coordination environment. The axial positions are occupied by O atoms of nitrate anions, while the equatorial positions are taken up by the N atoms of four 3-aminopyrazole ligands. As a result of the tautomerism of the latter, two coordinate with the N1-atom of 3-aminopyrazole while the other two with the N2-atom. The presence of pyrrole-like N — H groups and amine substituents as donor groups leads to numerous intra- and intermolec...
Source: Acta Crystallographica Section E - October 31, 2023 Category: Chemistry Authors: Kucheriv, O.I. Golenya, I.A. Prysiazhna, O. Partsevska, S.V. Gural'skiy, I.A. Tags: crystal structure pyrazole complex copper(II) Jahn – Teller distortion research communications Source Type: research
Synthesis, crystal structure and properties of tetrakis(pyridine-3-carbonitrile)dithiocyanatoiron(II) and of diaquabis(pyridine-3-carbonitrile)dithiocyanatoiron(II) pyridine-3-carbonitrile monosolvate
The reaction of iron thiocyanate with 3-cyanopyridine (C6H4N2) leads to the formation of two compounds with the composition [Fe(NCS)2(C6H4N2)4] (1) and [Fe(NCS)2(C6H4N2)2(H2O)2] · 2C6H4N2 (2). The asymmetric unit of 1 consists of one iron cation, two thiocyanate anions and four 3-cyanopyridine ligands in general positions. The iron cation is octahedrally coordinated by two N-bonded thiocyanate anions and four 3-cyanopyridine ligands. The complexes are arranged in columns along the crystallographic c-axis direction and are linked by weak C — H...N interactions. In 2, the asymmetric unit consists of one iron cation on a c...
Source: Acta Crystallographica Section E - October 31, 2023 Category: Chemistry Authors: N ä ther, C. M ü ller-Meinhard, A. Jess, I. Tags: crystal structure iron thiocyanate 3-cyanopyridine thermal properties IR spectrum research communications Source Type: research
Crystal structure of 2-methyl-1H-imidazol-3-ium 3,5-dicarboxybenzoate
The structure of the title salt, C4H7N2+ · C9H5O6 − (1), is reported. The compound is built from a protonated 2-methylimidazole and a singly deprotonated trimesic acid. Detailed analysis of bond distances and angles for both ions reveals subtle differences compared with their neutral molecule counterpart. Analysis of the crystal packing in compound 1 reveals the formation of undulating chains by the ions through hydrogen bonding. The chains stack along the b axis through π – π interactions and interconnect with other chains in an out-of-phase arrangement along the ac plane through further hydrogen-bonding interactio...
Source: Acta Crystallographica Section E - October 31, 2023 Category: Chemistry Authors: Baletska, S. Techert, S. Velazquez-Garcia, J. de J. Tags: crystal structure 2-methylimidazole trimesic acid research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of diaquabis(o-phenylenediamine- κ 2N,N ′ )nickel(II) naphthalene-1,5-disulfonate
The reaction of o-phenylenediamine (OPD), sodium naphthalene1,5-disulfonate (Na2NDS) and nickel sulfate in an ethanol – water mixture yielded the title compound, [Ni(OPD)2(H2O)2] · NDS or [Ni(C6H8N2)2(H2O)2](C10H6O6S2). This salt consists of a complex [Ni(OPD)2(H2O)2]2+ cation with two bidentate OPD ligands and trans aqua ligands, and a non-coordinating NDS2 – anion, which is the double-deprotonated form of H2NDS. The NiII atom is situated at a center of inversion and exhibits a slightly tetragonally distorted {O2N4} octahedral coordination environment, with four shorter equatorial Ni — N bonds [2.0775 (17) and ...
Source: Acta Crystallographica Section E - October 26, 2023 Category: Chemistry Authors: Suyunov, J.R. Turaev, K.K. Alimnazarov, B.K. Nazarov, Y.E. Mengnorov, I.J. Ibragimov, B.T. Ashurov, J.M. Tags: o-Phenylenediamine 1,5-naphthalenedisulfonic acid crystal structure intermolecular interactions hydrogen bonding Hirshfeld surface research communications Source Type: research
Crystal structure of 1-(2,6-diisopropylphenyl)-1H-imidazole
The crystal structure of the title compound, C15H20N2 or DippIm, is reported. At 106 (2) K, the molecule has monoclinic P21/c symmetry with four molecules in the unit cell. The imidazole ring is rotated 80.7 (1) ° relative to the phenyl ring. Intermolecular stabilization primarily results from close contacts between the N atom at the 3-position on the imidazole ring and the C — H bond at the 4-position on the neighboring DippIm, with aryl – aryl distances outside of the accepted distance of 5 Å for π -stacking. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - October 26, 2023 Category: Chemistry Authors: Dudeja, N. Arreaga, B.C. Brannon, J.P. Stieber, S.C.E. Tags: crystal structure DippIm imidazole aryl imidazole research communications Source Type: research
Crystal structure of 4-(naphthalen-2-yl)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile
The synthesis and crystal structure of the title compound, C22H14N2O, are described. The title compound was synthesized by a three-component one-pot reaction in DMSO involving chalcone, cyanoacetamide and elemental sulfur as catalyst. The compound was characterized by spectroscopic methods and single-crystal X-ray diffraction. The structure consists of inversion-related dimers produced by N — H...O hydrogen bonding, which further interact through π – π contacts. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - October 26, 2023 Category: Chemistry Authors: Bui, T.T.T. Mac, D.H. Quang Trung, P. Pham, C.T. Tags: pyridone elemental sulfur three-component one-pot reaction crystal structure research communications Source Type: research
Redetermination of the crystal structure of yttrium chromium tetraboride, YCrB4, from single-crystal X-ray diffraction data
The structural parameters of yttrium chromium tetraboride YCrB4 were refined based on single-crystal X-ray diffraction data. YCrB4 is orthorhombic, having a space group of type Pbam (No. 55) and with lattice parameters of a = 5.9425 (2), b = 11.4831 (4), c = 3.4643 (1) Å . The Y and Cr atoms are located at Wyckoff 4h sites (x, y, 0) and B atoms at the Wyckoff 4g sites (x, y, 1/2). The first structural investigation of YCrB4 was performed using a single crystalline sample [Kuz'ma, (1970). Kristallografiya. 15, 372 – 374]. The present study successfully refined all the positional and atomic displacement pa...
Source: Acta Crystallographica Section E - October 26, 2023 Category: Chemistry Authors: Tokuda, M. Yubuta, K. Shishido, T. Sugiyama, K. Tags: single-crystal diffraction crystal structure boride research communications Source Type: research
Synthesis and crystal structures of two solvates of 1-{[2,6-bis(hydroxymethyl)-4-methylphenoxy]methyl}-3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene
In the crystal structures of the formamide monosolvate (1a) and the n-propanol/H2O solvate/hydrate (1b) of the title compound, C38H50N4O3 (1), the tripodal host molecule adopts a conformation in which the substituents attached to the central benzene ring are arranged in an alternating order above and below the ring plane. As a result of the different nature of the involved guest species, the crystal components in 1a create a three-dimensional supramolecular architecture, while the crystal structure of 1b consists of two-dimensional supramolecular aggregates extending parallel to the crystallographic ab plane. (Source: Acta...
Source: Acta Crystallographica Section E - October 24, 2023 Category: Chemistry Authors: Stapf, M. Schmidt, U. Seichter, W. Mazik, M. Tags: crystal structures tripodal molecule hydrogen bonding — H... π and – interactions research communications Source Type: research
Synthesis and crystal structure of bis(9-mesityl-9,10-dihydro-10-aza-9-borabenzo[h]quinolinato- κ 2N1,N10)zinc(II)
The title compound, [Zn(C20H18BN2)2] (ZnL2), is an overall uncharged chelate that consists of two units of an NH-deprotonated 10-aza-9-borabenzo[h]quinoline ligand (L) per ZnII center. It was synthesized in two steps by treating the protonated ligand HL with lithium bis(trimethylsilyl)amide and further conversion with diethylzinc. Its asymmetric unit comprises one ZnL fragment; the molecule is completed by application of inversion symmetry at Zn. Due to the fourfold coordination with nitrogen atoms, the zinc(II) ion is located in a distorted tetrahedral environment. Besides the relatively short N — Zn bonds, ZnL2 is char...
Source: Acta Crystallographica Section E - October 24, 2023 Category: Chemistry Authors: Appiarius, Y. Puylaert, P. Staubitz, A. Tags: crystal structure 1,2-azaborinine boron-nitrogen zinc bidentate ligand Hirshfeld analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of poly[[tetraaqua( 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)iron(IV)dilithium] tetrahydrate]
The title compound, [FeLi2(C12H12N12O6)(H2O)4] · 4H2O, consists of iron complex anions, lithium cations and water molecules. The complex anion shows a clathrochelate topology. The coordination geometry of the FeIV centre is intermediate between a trigonal prism and a trigonal antiprism. In the crystal, the complex anions are connected through two Li cations into dimers, which are connected by Li — O bonds, forming infinite chains along the b-axis direction. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Plutenko, M.O. Shova, S. Pavlenko, V.A. Golenya, I.A. Fritsky, I.O. Tags: crystal structure iron(IV) complex clathrochelate template reaction macrocyclic ligand hydrazide-based ligand Hirshfeld surface analysis research communications Source Type: research
Crystal structure of ( μ -hydrogen disulfato)- μ -oxido-bis[(4,4 ′ -di-tert-butyl-2,2 ′ -bipyridine)oxidovanadium(IV/V)] acetonitrile monosolvate
The dinuclear oxidovanadium(IV/V) complex, [V2(HS2O8)O3(C18H24N2)2] · CH3CN or [V2O2( μ -O)( μ -H(SO4)2)(4,4 ′ -tBubpy)2] · CH3CN (4,4 ′ -tBubpy = 4,4 ′ -di-tert-butyl-2,2 ′ -bipyridine), has crystallographic C2 symmetry and exhibits a distorted octahedral geometry around the vanadium center, where the two 4,4 ′ -tBubpy ligands are nearly orthogonal to each other. The two vanadium ions are linked by an oxo anion and a unique protonated sulfate anion [H(SO4)23 − ]. In the crystal, intermolecular C — H... π and π – π interactions between the 4,4 ′ -tBubpy ligands are present, leading to a three-dimen...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Kodama, S. Hashiguchi, T. Nomoto, A. Tags: crystal structure vanadium bipyridine sulfate research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of diacetatobis[4-(2-aminoethyl)morpholine]cadmium tetrahydrate
The title coordination compound, [Cd(C2H3O2)2(C6H14N2O)2] · 4H2O, was synthesized by mixing 2 moles of 4-(2-aminoethyl)morpholine and 1 mole of cadmium acetate in double-distilled water. The Cd atom is octahedrally coordinated by two N,N ′ -bidentate ligands [4-(2-aminoethyl)morpholine] and two trans-located acetate molecules. The Cd atom is located on a center of inversion, whereas the 4-(2-aminoethyl)morpholine and four water molecules are adjacent to the acetate molecules. The chair conformation of the morpholine molecules is confirmed. In the crystal, adjacent metal complexes and uncoordinated water molecules are li...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Chidambaranathan, B. Sivaraj, S. Vijayamathubalan, P. Selvakumar, S. Tags: crystal structure coordination compound morpholine ligand research communications Source Type: research
Crystal structure and supramolecular features of a bis-urea-functionalized pillar[5]arene
The crystal structure of a bis-urea derivative based on A1/A2-functionalized pillar[5]arene (DUP) that encapsulates dimethyl formamide (DMF) inside the macrocyclic cavity is reported. The crystal structure of DUP · DMF, C63H70N4O12 · C3H7NO, reveals that out of two urea functionalized spacers, one arm is oriented above the macrocyclic cavity with strong hydrogen-bonding interactions between the urea H atoms and DMF guest, whereas, the other arm is positioned away from the macrocycle, leading to intermolecular hydrogen-bonding interactions between the urea H atoms of two adjacent pillar[5]arene macrocycles, resulting in t...
Source: Acta Crystallographica Section E - October 19, 2023 Category: Chemistry Authors: Vinodh, M. Alipour, F.H. Al-Azemi, T.F. Tags: pillararene urea substitution receptor crystal structure dimer research communications Source Type: research
