scholarly journals Di-μ-benzoato-di-μ-ethanolato-tetrakis[μ3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-1-ium-3-olato]tetrakis[μ3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-3-olato]di-μ3-oxido-heptamanganese(II,III) ethanol octasolvate

IUCrData ◽  
2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Arpita Saha ◽  
Clifford W. Padgett ◽  
Pierre LeMagueres ◽  
Kiana Moncur ◽  
Glory Onajobi
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Unit Cell ◽  
Manganese Complexes ◽  
Amine Group ◽  
Formula Unit ◽  
Ethanol Molecule ◽  
The Core ◽  
Solvent Molecules ◽  
Triclinic Unit Cell

Our work in the area of synthesis of polynuclear manganese complexes and their magnetic properties led to the synthesis and crystallization of the title compound, [Mn7(C8H9NO3)4(C8H10NO3)4(C2H5O)2(C7H5O2)2O2]·8C2H5OH. Herein, we report the molecular and crystal structure of the title compound, which was synthesized by the reaction of Mn(C6H5COO)2 with pyridoxine (PNH2, C8H11NO3) followed by the addition of tetramethylammonium hydroxide (TMAOH). The core of this centrosymmetric complex is a cage-like structure consisting of six MnIII ions and one MnII ion bound together through Mn—O bonds. The compound crystallizes in hydrogen-bonded layers formed by O—H...N hydrogen bonds involving the aromatic amine group of the ligand PN2− with the neighboring O atoms from the PNH− ligand. The crystal structure has large voids present in which highly disordered solvent molecules (ethanol) sit. A solvent mask was calculated and 181 electrons were found in a volume of 843 Å3 in one void per triclinic unit cell. This is consistent with the presence of seven ethanol molecules per formula unit, which accounts for 182 electrons per unit cell. Additionally, one ethanol molecule was found to be ordered in the crystal.

scholarly journals Crystal structure of 4′-bromo-2′,5′-dimethoxy-2,5-dioxo-[1,1′-biphenyl]-3,4-dicarbonitrile [BrHBQ(CN)2] benzene hemisolvate

2016 ◽  
Vol 72 (4) ◽  
pp. 600-603 ◽  
Author(s):  
Joseph E. Meany ◽  
Deidra L. Gerlach ◽  
Elizabeth T. Papish ◽  
Stephen A. Woski
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Weak Interactions ◽  
Unit Cell ◽  
Compound C ◽  
Solvent Molecules

In the crystal of the title compound, C16H9BrN2O4·0.5C6H6, the molecules stack in a centrosymmetric unit cell in a 2:1 stoichiometry with co-crystallized benzene solvent molecules and interactviavarious weak interactions. This induces a geometry different from that predicted by theory, and is unique among the hemibiquinones heretofore reported.

Crystal structure of 3,3a',5,5'-tetra-t-butyl-2'-(3,5-di-t-butyl-4-hydroxyphenyl)-7'-[l -(3,5-di-t-butyl-4-hydroxypheny1)ethy1idene]-3a',4',7',7a'-tetrahydrospiro-[cyclohexa-2,5-diene-1,1 '-[1H]indene]-4,4'-dione

1980 ◽  
Vol 33 (2) ◽  
pp. 295
Author(s):  
SR Hall ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solvent Molecules

The crystal structure of the title compound, C60H86O4, has been determined at 295 K by single-crystal X-ray diffraction and refined by least squares to a residual of 0.073 for 3399 'observed' reflections. Crystals are monoclinic, P21/n, a 18.999(10), b 12.149(7), c 27.589(10) Ǻ, β 107.32(6)°, Z 4. The compound is solvated with ether to the extent of about two solvent molecules per unit cell.

A new ring-like arrangement of vanadyl(IV) groups bridged by monodentate alkoxides:cyclo-decakis(μ-cyclohexylmethanolato)pentakis[oxidovanadium(IV)]

2012 ◽  
Vol 68 (12) ◽  
pp. m353-m355
Author(s):  
Danilo Stinghen ◽  
Janaina G. Ferreira ◽  
Giovana G. Nunes ◽  
Jaísa F. Soares
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Unit Cell ◽  
Asymmetric Unit ◽  
Nmr Studies ◽  
Ring Topology ◽  
Triclinic Unit Cell

The pentanuclear title compound, [V5(C7H13O)10O5], has a metal–oxygen core that consists of five vanadyl(IV) centres bridged by the O atoms of cyclohexylmethanolate ligands. This particular ring topology is new to oxovanadium(IV) chemistry and resembles the structure proposed for [V5O15]5−on the basis of51V NMR studies in aqueous solution. The bulky cyclohexylmethanolate ligands adopt chair-like conformations and project outwards from the central cyclic core. The title compound crystallizes in a centrosymmetric triclinic unit cell, which contains four independent but chemically identical molecules in the asymmetric unit. The crystal structure is devoid of any significant intermolecular interactions.

scholarly journals Crystal structure of bis[tetrakis(triphenylphosphane-κP)silver(I)] (nitrilotriacetato-κ4N,O,O′,O′′)(triphenylphosphane-κP)argentate(I) with an unknown amount of methanol as solvate

2016 ◽  
Vol 72 (3) ◽  
pp. 318-321 ◽  
Author(s):  
Julian Noll ◽  
Marcus Korb ◽  
Heinrich Lang
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Unit Cell ◽  
Formula Unit ◽  
Crystal Data ◽  
Asymmetric Unit ◽  
Complex Ions ◽  
Acta Cryst ◽  
Solvent Model

The structure of the title compound, [Ag(C18H15P)4]2[Ag(C6H6NO6)(C18H15P)], exhibits trigonal (P-3) symmetry, with aC3axis through all three complex ions, resulting in an asymmetric unit that contains one third of the atoms present in the formula unit. The formula unit thus contains two of the cations, one anion and disordered molecules of methanol as the packing solvent. Attempts to refine the solvent model were unsuccessful, indicating uninterpretable disorder. Thus, the SQUEEZE procedure inPLATON[Spek (2015).Acta Cryst. C71, 9–18] was applied, accounting for 670 electrons per unit cell, representing approximately 18 molecules of methanol in the formula unit. The stated crystal data forMr, μetcdo not take these into account.

scholarly journals [2,2′-Bis(diphenylphosphanyl)-1,1′-binaphthyl-κ2 P,P′]dichloridoplatinum(II) acetonitrile trisolvate

IUCrData ◽  
2020 ◽  
Vol 5 (8) ◽  
Author(s):  
Jason D. Braun ◽  
Guneet Uppal ◽  
David E. Herbert
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Single Molecule ◽  
Title Compound ◽  
Unit Cell ◽  
Asymmetric Unit ◽  
Π Stacking ◽  
Solvent Molecules

The crystal structure (150 K) of the racemic title compound, [PtCl2(C44H32P2)]·3CH3CN, has been determined. The asymmetric unit comprises a single molecule of the title compound co-crystallized with three acetonitrile solvent molecules. Four molecules are observed in the unit cell, with R and S enantiomers present in a 2:2 ratio. Evidence of intramolecular π-stacking is observed with no discernable intermolecular interactions.

scholarly journals Crystal structure of 1-[3,5-bis(trifluoromethyl)phenyl]-2-bromoethan-1-one

2018 ◽  
Vol 74 (6) ◽  
pp. 868-870
Author(s):  
Sandeep Chandrashekharappa ◽  
Keshab M. Bairagi ◽  
Mahendra K. Mohan ◽  
Viresh Mohanlall ◽  
Kabange Kasumbwe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Acidic Medium ◽  
Unit Cell ◽  
Formula Unit ◽  
Asymmetric Unit ◽  
Reduced Pressure ◽  
Axis Direction ◽  
Compound C

The title compound, C10H5BrF6O, synthesized via continuous stirring of 3,5-bis(trifluoromethyl) acetophenone with bromine in an acidic medium and concentrated under reduced pressure, crystallizes with four molecules in the unit cell (Z = 4) and one formula unit in the asymmetric unit. In the crystal, molecules are linked in a head-to-tail fashion into dimers along the b-axis direction through weak C—H...Br and C—O...Csp 2 interactions. C—H...O, C—F...π and F...F interactions are also observed.

scholarly journals Crystal structure of 1-[2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazol-1-yl]propan-2-ol

2017 ◽  
Vol 73 (9) ◽  
pp. 1398-1401 ◽  
Author(s):  
Jim Simpson ◽  
Shaaban K. Mohamed ◽  
Adel A. Marzouk ◽  
Antar A. Abdelhamid ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Unit Cell ◽  
Dihedral Angles ◽  
Comparable Data ◽  
Asymmetric Unit ◽  
Compound C ◽  
Triclinic Unit Cell

The title compound, C24H21N3O3, crystallizes with two unique but closely r.m.s. overlay fit = 0.215 Å) comparable molecules (1 and 2) in the asymmetric unit of the triclinic unit cell. In molecule 1, the dihedral angles between the central imidazlole ring and the benzene-ring substituents are 42.51 (9), 45.41 (9) and 56.92 (8)°, respectively. Comparable data for molecule 2 are 39.36 (10), 34.45 (11) and 60.34 (8)°, respectively. The rings at the 2-positions carryp-nitro substituents that subtend dihedral angles of 12.9 (4)° in molecule 1 and 11.7 (4)° in molecule 2 to their respective benzene ring planes. The imidazole rings also have propan-2-ol substituents on the 1-N atoms, which adopt extended conformations for the N—C—C—C chains. In the crystal, classical O—H...N hydrogen bonds combine with C—H...O, C—H...N and C—H...π(ring) hydrogen bonds and stack the molecules along thea-axis direction.

scholarly journals 1,1′,3,3′-Tetramesitylquinobis(imidazole)-2,2′-dithione

IUCrData ◽  
2019 ◽  
Vol 4 (9) ◽  
Author(s):  
Jayaraman Selvakumar ◽  
Kuppuswamy Arumugam
Keyword(s):  
Crystal Structure ◽  
Molecular Weight ◽  
Solid State ◽  
Structural Analysis ◽  
Hydrogen Bonds ◽  
Cell Volume ◽  
Title Compound ◽  
Unit Cell Volume ◽  
Density Peaks ◽  
Solvent Molecules

The solid-state structural analysis of the title compound [systematic name: 5,11-disulfanylidene-4,6,10,12-tetrakis(2,4,6-trimethylphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-2,8-dione], C44H44N4O2S2 [+solvent], reveals that the molecule crystallizes in a highly symmetric cubic space group so that one quarter of the molecule is crystallographically unique, the molecule lying on special positions (two mirror planes, two twofold axes and a center of inversion). The crystal structure exhibits large cavities of 193 Å3 accounting for 7.3% of the total unit-cell volume. These cavities contain residual density peaks but it was not possible to unambiguously identify the solvent therein. The contribution of the disordered solvent molecules to the scattering was removed using a solvent mask and is not included in the reported molecular weight. No classical hydrogen bonds are observed between the main molecules.

scholarly journals Bis(1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane)tetraisothiocyanatocobalt(II)

IUCrData ◽  
2020 ◽  
Vol 5 (1) ◽  
Author(s):  
Niels Ole Giltzau ◽  
Martin Köckerling
Keyword(s):  
Hydrogen Bonding ◽  
Equatorial Plane ◽  
Title Compound ◽  
Unit Cell ◽  
Octahedral Coordination ◽  
Coordination Environment ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral ◽  
Triclinic Unit Cell ◽  
Distorted Octahedral Coordination Environment

The title compound, [Co(C18H37N2)2(NCS)4], consists of a cobalt(II) ion positioned on the origin of the triclinic unit cell. It is coordinated by the N atoms of two trans-oriented 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane (DABCO+) cations, which carry n-dodecyl chains at the non-coordinating N atoms. The distorted octahedral coordination environment of the CoII ion is completed through four N atoms of isothiocyanate ions, which are arranged within the equatorial plane. Non-classical hydrogen bonding of the types C—H...N and C—H...S between the filamentous molecules lead to the formation of layers parallel to (001).

scholarly journals Synthesis and structural characterization of hexa-μ2-chlorido-μ4-oxido-tetrakis{[4-(phenylethynyl)pyridine-κN]copper(II)} dichloromethane monosolvate

2021 ◽  
Vol 77 (1) ◽  
pp. 42-46
Author(s):  
Rayya A. Al Balushi ◽  
Muhammad S. Khan ◽  
Md. Serajul Haque Faizi ◽  
Ashanul Haque ◽  
Kieran Molloy ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Structural Characterization ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
The Core ◽  
Dimensional Network ◽  
Packing Arrangement

In the crystal structure of the title compound, [Cu4Cl6O(C13H9N)4]·CH2Cl2, the core molecular structure consists of a Cu4 tetrahedron with a central interstitial O atom. Each edge of the Cu4 tetrahedron is bridged by a chlorido ligand. Each copper(II) cation is coordinated to the central O atom, two chlorido ligands and one N atom of the 4-phenylethynylpyridine ligand. In the crystal, the molecules are linked by intermolecular C—H...Cl interactions. Furthermore, C—H...π and π–π interactions also connect the molecules, forming a three-dimensional network. Hirshfeld surface analysis indicates that the most important contributions for the packing arrangement are from H...H and C...H/H...C interactions.

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