scholarly journals Crystal structure of tetrakis(μ-n-butyrato-κ2O:O′)bis[chloridorhenium(III)](Re—Re)

2014 ◽  
Vol 70 (10) ◽  
pp. m349-m350 ◽  
Author(s):  
Michael P. Thomson ◽  
Natasha F. O'Rourke ◽  
Ruiyao Wang ◽  
Manuel A. S. Aquino
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Bond Angle ◽  
Octahedral Geometry ◽  
Unit Cell ◽  
Type Structure ◽  
Inversion Center ◽  
Bond Angles ◽  
Quadruple Bond

With an inversion center at the mid-point of the two ReIIIatoms, the title compound, [Re2Cl2{O2C(CH2)2CH3}4], exhibits a paddle-wheel or lantern-type structure with fourn-butyrate groups bridging two ReIIIatoms in asyn–synfashion. The axial chloride ligands together with the Re—Re quadruple bond [2.2330 (3) Å] complete an essentially octahedral geometry around each ReIIIatom. There is little distortion, with an Re—Re—Cl bond angle of 176.18 (3)° and typicalcis-O—Re—O bond angles ranging from 89.39 (11) to 90.68 (11)°. There are two molecules in the unit cell, and no significant intermolecular interactions were noticed between molecules in the crystal.

scholarly journals Crystal structure of fac-bis[bis(pyridin-2-yl)methanamine]iron(II) 1,1,3,3-tetracyano-2-(dicyanomethylidene)propane-1,3-diide, [Fe(dipa)2](tcpd)

2018 ◽  
Vol 74 (9) ◽  
pp. 1227-1230 ◽  
Author(s):  
Zouaoui Setifi ◽  
Peter W. R. Corfield ◽  
Fatima Setifi ◽  
Bernd Morgenstern ◽  
Kaspar Hegetschweiler ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Octahedral Geometry ◽  
Unit Cell ◽  
Inversion Center ◽  
Anion Form ◽  
Alternating Chain

In the title compound, [Fe(C11H11N3)2](C10N6), the FeII cation is coordinated by two bis(pyridin-2-yl)methanamine (dipa) ligands and has crystallographic twofold symmetry. There are deviations from ideal octahedral geometry due to the steric requirements of the ligands. The polynitrile 1,1,3,3-tetracyano-2-(dicyanomethylidene)propane-1,3-diide (tcpd2−) dianion is disordered about an inversion center and is not coordinated to the Fe atom. The anion is not planar but has a propeller shape. In the crystal, weak N—H...N interactions between the amine H atoms of the dipa ligands and two nitrile groups of the anion form an alternating chain of cations and anions related by the C-centering of the unit cell.

A Metal Nitride Carbodiimide with a Stuffed Skutterudite-type Structure: Synthesis, Crystal Structure and IR Spectra of (Ba6N5/6)2[NbN4][CN2]6

2007 ◽  
Vol 62 (10) ◽  
pp. 1246-1250 ◽  
Author(s):  
Olaf Reckeweg ◽  
Mehmet Somer ◽  
Francis J. DiSalvo
Keyword(s):  
Crystal Structure ◽  
Ir Spectra ◽  
Single Crystals ◽  
Ir Spectrum ◽  
Title Compound ◽  
Bond Angle ◽  
Type Structure ◽  
Bond Lengths ◽  
Structure Synthesis ◽  
Bending Modes

Coppery-red, transparent single crystals of (Ba6N5/6)2[NbN4][CN2]6 (Im¯3, no. 204, a =1125.83(3) pm, Z = 2) are obtained by the reaction of Ba2N and ZnCN2 with the container walls of the arc-welded Nb ampoules at 1100 K. The title compound assumes a stuffed skutterudite-type structure in which edge-sharing (Ba6N5/6) octahedra form large voids which are occupied by either [NbN4] tetrahedra or by [N=C=N]2− units with symmetric C=N bond lengths of d = 121.8(6) pm but a bond angle deviating significantly from linearity (∡ (N-C-N) = 175.3(9)°). The IR spectra corroborate this crystallographic result by the fact that all fundamental vibrations are visible in the IR spectrum [ν1 = 1262 (symmetric stretching mode); ν2 = 1957/2009 (antisymmetric stretching mode); ν3 = 611/633/653 cm−1 (bending modes)], which is symmetry forbidden for [N=C=N]2− units having D∞h symmetry but expected for the C2v symmetry found in the title compound.

scholarly journals Crystal structure of 4-methyl-N-{(E)-methyl[(3aR,8aS)-2-oxo-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazol-3-yl]-λ4-sulfanylidene}benzenesulfonamide

2015 ◽  
Vol 71 (12) ◽  
pp. o1097-o1098 ◽  
Author(s):  
Patrícia A. Pereira ◽  
Bruce C. Noll ◽  
Allen G. Oliver ◽  
Gustavo P. Silveira
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Bond Angle ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Pyramidal Geometry ◽  
Compound C ◽  
Van Der Waals Contacts

The formulation that the title compound, C18H18N2O4S2, adopts is a zwitterionic core with the charge separated to the sulfilimine S and N atoms and is supported by the two different S—N bond distances about the sulfinimine N atom [1.594 (2) and 1.631 (2) Å, respectively] that are typical for such bonds. The notably unusual bond is S—N(oxazolidinone) [1.692 (2) Å] that is longer than a typical S—N bond [1.603 (18) Å,Mogulanalysis; Macraeet al.(2008).J. Appl. Cryst.41, 466–470]. The bond-angle sum about sulfilimine sulfur (308.35°) reflects the trigonal–pyramidal geometry of this atom. Two of the angles are less than 100°. Despite the pyramidalization of this sulfur, there are no significant intermolecular interactions, beyond usual van der Waals contacts, in the crystal packing.

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 Ethyl 6′-cyano-7′-(p-tolyl)-1′,6′,7′,7a′-tetrahydro-3′H-spiro[indeno[1,2-b]quinoxaline-11,5′-pyrrolo[1,2-c]thiazole]-6′-carboxylate

IUCrData ◽  
2019 ◽  
Vol 4 (1) ◽  
Author(s):  
C. Muthuselvi ◽  
M. Muthu ◽  
S. Athimoolam ◽  
B. Ravikumar ◽  
S. Pandiarajan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dihedral Angle ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Unit Cell ◽  
Side Chain ◽  
Compound C

The title compound, C31H26N4O2S, crystallizes in a triclinic centrosymmetric lattice with two molecules in the unit cell. The five-membered thiazole and pyrrolidine rings adopt twisted and envelope conformations, respectively. The methoxyphenyl and indenoquinoxaline planes are oriented with a dihedral angle of 88.1 (1)° to each other. The crystal structure features C—H...N, C—H...O and C—H...S intermolecular interactions forming two R 2 2(16) ring motifs and a C(11) and two C 2 2(14) chain motifs. The –CH3 group of the ethyl side chain is disordered over two positions with site occupancies of 0.55 and 0.45.

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 2,2′-Bithiophene-3,3′-dicarbonitrile

2012 ◽  
Vol 68 (8) ◽  
pp. o2542-o2542 ◽  
Author(s):  
J. Josephine Novina ◽  
G. Vasuki ◽  
Durai Karthik ◽  
K. R. Justin Thomas
Keyword(s):  
Crystal Structure ◽  
Bond Length ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Van Der Waals ◽  
Ring System ◽  
Van Der Waals Interactions ◽  
Maximum Deviation ◽  
Inversion Center ◽  
Compound C

The complete molecule of the title compound, C10H4N2S2, is generated by an inversion center situated at the mid-point of the bridging C—C bond. The bithiophene ring system is planar [maximum deviation = 0.003 (2) Å] and the central C—C bond length is 1.450 (2) Å. There are no significant intermolecular interactions in the crystal structure, which is stabilized by van der Waals interactions.

Hexaaquanickel(II) bis{[N-(2-hydroxybenzylidene)alanylglycinato]cuprate(II)} dodecahydrate

2006 ◽  
Vol 62 (7) ◽  
pp. m1508-m1509
Author(s):  
Bin Xu ◽  
Yan-Yan Zhang ◽  
Wen-Long Liu ◽  
Xiao-Ya Hu
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Schiff Base Ligand ◽  
Title Compound ◽  
Octahedral Geometry ◽  
Water Molecules ◽  
Inversion Center ◽  
Solvent Water ◽  
Square Planar ◽  
Complex Anions

The crystal structure of the title compound, [Ni(H2O)6][Cu(C12H11N2O4)]2·12H2O, consists of CuII complex anions, NiII complex cations and solvent water molecules. The CuII ion is located on a general position and coordinated by a Schiff base ligand with a square-planar CuN2O2 geometry. The NiII ion is located on an inversion center and coordinated by six water molecules in an octahedral geometry.

scholarly journals Hexaaquacadmium(II) dipicrate monohydrate

2009 ◽  
Vol 65 (6) ◽  
pp. m620-m620 ◽  
Author(s):  
S. Natarajan ◽  
K. Moovendaran ◽  
S. A. Martin Britto Dhas ◽  
J. Suresh ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Octahedral Geometry ◽  
Dihedral Angles ◽  
Water Molecules ◽  
Inversion Center

In the structure of the title compound, [Cd(H2O)6](C6H2N3O7)2·H2O, the CdIIion is located on an inversion center and is coordinated by six water molecules in an octahedral geometry. The picrate anions have no coordination interactions with the CdIIion. The three nitro groups are twisted away from the attached benzene ring, making dihedral angles of 17.89 (3), 27.94 (4) and 13.65 (3)°. There are numerous O—H...O hydrogen bonds in the crystal structure, involving coordinated and uncoordinated water molecules.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

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