ChemInform Abstract: PREPARATION AND PROPERTIES OF POTASSIUM μ-THIOBIS(HEXACYANOMOLYBDATE(IV)), K6(MO2(CN)12S), THE CRYSTAL STRUCTURE OF ITS DOUBLE SALT WITH POTASSIUM TETRAOXOMOLYBDATE(VI), AND A DISCUSSION OF MOLYBDENUM-SULFUR BOND LENGTHS AND BOND ORDE

1979 ◽  
Vol 10 (40) ◽  
Author(s):  
M. G. B. DREW ◽  
P. C. H. MITCHELL ◽  
C. F. PYGALL
Keyword(s):  
Crystal Structure ◽  
Double Salt ◽  
Bond Lengths ◽  
Sulfur Bond

scholarly journals Crystal structure of K[Hg(SCN)3] – a redetermination

2014 ◽  
Vol 70 (9) ◽  
pp. i46-i46 ◽  
Author(s):  
Matthias Weil ◽  
Thomas Häusler
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Three Dimensional ◽  
Lattice Parameters ◽  
Bond Lengths ◽  
Dimensional Network ◽  
Anisotropic Displacement Parameters ◽  
Precision And Accuracy ◽  
Standard Deviations ◽  
Atomic Coordinates

The crystal structure of the room-temperature modification of K[Hg(SCN)3], potassium trithiocyanatomercurate(II), was redetermined based on modern CCD data. In comparison with the previous report [Zhdanov & Sanadze (1952).Zh. Fiz. Khim.26, 469–478], reliability factors, standard deviations of lattice parameters and atomic coordinates, as well as anisotropic displacement parameters, were revealed for all atoms. The higher precision and accuracy of the model is, for example, reflected by the Hg—S bond lengths of 2.3954 (11), 2.4481 (8) and 2.7653 (6) Å in comparison with values of 2.24, 2.43 and 2.77 Å. All atoms in the crystal structure are located on mirror planes. The Hg2+cation is surrounded by four S atoms in a seesaw shape [S—Hg—S angles range from 94.65 (2) to 154.06 (3)°]. The HgS4polyhedra share a common S atom, building up chains extending parallel to [010]. All S atoms of the resulting1∞[HgS2/1S2/2] chains are also part of SCN−anions that link these chains with the K+cations into a three-dimensional network. The K—N bond lengths of the distorted KN7polyhedra lie between 2.926 (2) and 3.051 (3) Å.

scholarly journals N-(5-Chloro-1,3-thiazol-2-yl)-2,4-difluorobenzamide

2012 ◽  
Vol 68 (6) ◽  
pp. o1857-o1857 ◽  
Author(s):  
Xi-Wang Liu ◽  
Jian-Yong Li ◽  
Han Zhang ◽  
Ya-Jun Yang ◽  
Ji-Yu Zhang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Benzoyl Chloride ◽  
Bond Lengths ◽  
Compound C

The title compound, C10H5ClF2N2OS, was obtained by linking an amino heterocycle and a substituted benzoyl chloride. The dihedral angle between the two rings is 41.2 (2)° and the equalization of the amide C—N bond lengths reveals the existence of conjugation between the benzene ring and the thiazole unit. In the crystal, pairs of N—H...N hydrogen bonds link molecules into inversion dimers. Non-classical C—H...F and C—H...O hydrogen bonds stabilize the crystal structure.

Molecular orbital structures of sulfones

1982 ◽  
Vol 60 (6) ◽  
pp. 730-734 ◽  
Author(s):  
Russell J. Boyd ◽  
Jeffrey P. Szabo
Keyword(s):  
Crystal Structure ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Geometry Optimization ◽  
Membered Ring ◽  
Molecular Orbital Calculations ◽  
Bond Lengths ◽  
Comparison With Experiment ◽  
The Difference

Abinitio molecular orbital calculations are reported for several cyclic and acyclic sulfones. The geometries of XSO2Y, where X, Y = H, F, or CH3 are optimized at the STO-3G* level. Similar calculations are reported for the smallest cyclic sulfone, thiirane-1,1 -dioxide, as well as the corresponding sulfoxide, thiirane-1-oxide, and the parent sulfide, thiirane. Where comparison with experiment is possible, the agreement is satisfactory. In order to consider the possibility of substantial differences between axial and equatorial S—O bonds in the gas phase, as observed in the crystal structure of 5H,8H-dibenzo[d,f][1,2]-dithiocin-1,1-dioxide, STO-3G* calculations are reported for a six-membered ring, thiane-1,1-dioxide, and a model eight-membered ring. Limited geometry optimization of the axial and equatorial S—O bonds in the chair conformations of the six- and eight-membered rings leads to bond lengths of 1.46 Å with the difference being less than 0.01 Å.

Improved synthesis and crystal structure of the parent 1,3,5-trisilacyclohexane

2016 ◽  
Vol 71 (1) ◽  
pp. 77-79 ◽  
Author(s):  
Eugen Weisheim ◽  
Hans-Georg Stammler ◽  
Norbert W. Mitzel
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Gaseous Phase ◽  
Chair Conformation ◽  
Gas Electron Diffraction ◽  
State Structure ◽  
Synthesis And Crystal Structure ◽  
Bond Lengths

AbstractThe crystal structure and an improved synthesis of 1,3,5-trisilacyclohexane are reported. The solid state structure is compared with the reported structure determined in the gas phase by gas electron diffraction (GED). 1,3,5-Trisilacyclohexane adopts a chair conformation in the solid state. The Si–C bond lengths as well as all angles of 1,3,5-trisilacyclohexane in the solid state have similar dimensions compared to the structure in the gaseous phase.

scholarly journals Caesium tetramethylammonium dodecahydrido-closo-dodecaborate monohydrate

IUCrData ◽  
2016 ◽  
Vol 1 (2) ◽  
Author(s):  
Ioannis Tiritiris ◽  
Thomas Schleid
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Coordination Sphere ◽  
Three Dimensional ◽  
Double Salt ◽  
Asymmetric Unit ◽  
Dihydrogen Bonds ◽  
Dimensional Network

In the crystal structure of the hydrated double salt, Cs+·[N(CH3)4]+·[B12H12]2−·H2O, the asymmetric unit contains one caesium and one tetramethylammonium cation, one dodecahydrido-closo-dodecaborate anion and one water molecule. The Cs+cation is coordinated tetrahedrally by four [B12H12]2−clusters, with the water molecule completing the coordination sphere. The tetramethylammonium cation is surrounded distorted octahedrally by six [B12H12]2−anions. The crystal structure is stabilized by a three-dimensional network of O—H...H—B and C—H...H—B dihydrogen bonds.

scholarly journals Crystal structure of bis(2-{1-[(E)-(4-fluorobenzyl)imino]ethyl}phenolato-κ2N,O)palladium(II)

2015 ◽  
Vol 71 (4) ◽  
pp. 350-353
Author(s):  
Amalina Mohd Tajuddin ◽  
Hadariah Bahron ◽  
Hamizah Mohd Zaki ◽  
Karimah Kassim ◽  
Suchada Chantrapromma
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Complex ◽  
Asymmetric Unit ◽  
Schiff Base Ligands ◽  
Bond Lengths ◽  
Square Planar ◽  
Coordination Plane

The asymmetric unit of the title complex, [Pd(C15H13FNO)2], contains one half of the molecule with the PdIIcation lying on an inversion centre and is coordinated by the bidentate Schiff base anion. The geometry around the cationic PdIIcentre is distorted square planar, chelated by the imine N- and phenolate O-donor atoms of the two Schiff base ligands. The N- and O-donor atoms of the two ligands are mutuallytrans, with Pd—N and Pd—O bond lengths of 2.028 (2) and 1.9770 (18) Å, respectively. The fluorophenyl ring is tilted away from the coordination plane and makes a dihedral angle of 66.2 (2)° with the phenolate ring. In the crystal, molecules are linked into chains along the [101] direction by weak C—H...O hydrogen bonds. Weak π–π interactions with centroid–centroid distances of 4.079 (2) Å stack the molecules alongc.

scholarly journals Dipotassium tetrahydroxidopentaoxidotetraborate monohydrate

IUCrData ◽  
2019 ◽  
Vol 4 (1) ◽  
Author(s):  
M. K. Dhatchaiyini ◽  
M. NizamMohideen ◽  
G. Rajasekar ◽  
A. Bhaskaran
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Coordination Number ◽  
Title Compound ◽  
Three Dimensional ◽  
Compound K ◽  
Bond Lengths ◽  
Dimensional Network

In the tetraborate anion of the title compound, K2[B4O5(OH)4]·H2O, the bridging B—O bond lengths of the tetrahedral BO4 and the trigonal-planar BO3 units are slightly longer than the corresponding terminal B—OH bond lengths. The crystal structure is stabilized by intermolecular O—H...O, O—H...Owater and Owater—H...O hydrogen bonds, generating a three-dimensional network. The two potassium cations both show a coordination number of 9.

scholarly journals Crystal structure of zwitterionic 2-[bis(2-methoxyphenyl)phosphaniumyl]-4-methylbenzenesulfonate monohydrate dichloromethane monosolvate

2016 ◽  
Vol 72 (2) ◽  
pp. 229-232
Author(s):  
Hongyang Zhang ◽  
Ge Feng ◽  
Alexander S. Filatov ◽  
Richard F. Jordan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Water Molecules ◽  
Sulfonate Group ◽  
Centrosymmetric Dimer ◽  
Bond Lengths ◽  
Compound C

In the title compound, C21H21O5PS·H2O·CH2Cl2, the phosphonium–sulfonate zwitterion has the acidic H atom located on the P atom rather than the sulfonate group. The S—O bond lengths [1.4453 (15)–1.4521 (14) Å] are essentially equal. In the crystal, the water molecules bridge two zwitterionsviaOwater—H...Osulfonatehydrogen bonds into a centrosymmetric dimer. The dimers are further linked by weak CAryl—H...Osulfonatehydrogen bonds into chains extending along [100]. The PH+group is not involved in intermolecular interactions.

scholarly journals Comparison of molecular structures of cis-bis[8-(dimethylphosphanyl)quinoline]nickel(II) and -platinum(II) complex cations

2020 ◽  
Vol 76 (12) ◽  
pp. 1813-1817
Author(s):  
Masatoshi Mori ◽  
Takayoshi Suzuki
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Steric Hindrance ◽  
Molecular Structures ◽  
Coordination Geometry ◽  
Donor Group ◽  
Bending Deformation ◽  
Bond Lengths ◽  
Square Planar ◽  
Chelate Ligands

The crystal structures of the complexes (SP-4-2)-cis-bis[8-(dimethylphosphanyl)quinoline-κ2 N,P]nickel(II) bis(perchlorate) nitromethane monosolvate, [Ni(C11H12NP)2](ClO4)2·CH3NO2 (1), and (SP-4-2)-cis-bis[8-(dimethylphosphanyl)quinoline-κ2 N,P]platinum(II) bis(tetrafluoroborate) acetonitrile monosolvate, [Pt(C11H12NP)2](BF4)2·C2H3N (2), are reported. In both complex cations, two phosphanylquinolines act as bidentate P,N-donating chelate ligands and form the mutually cis configuration in the square-planar coordination geometry. The strong trans influence of the dimethylphosphanyl donor group is confirmed by the Ni—N bond lengths in 1, 1.970 (2) and 1.982 (2) Å and, the Pt—N bond lengths of 2, 2.123 (4) and 2.132 (4) Å, which are relatively long as compared to those in the analogous 8-(diphenylphosphanyl)quinoline complexes. Mutually cis-positioned quinoline donor groups would give a severe steric hindrance between their ortho-H atoms. In order to reduce such a steric congestion, the NiII complex in 1 shows a tetrahedral distortion of the coordination geometry, as parameterized by τ4 = 0.199 (1)°, while the PtII complex in 2 exhibits a typical square-planar coordination geometry [τ4 = 0.014 (1)°] with a large bending deformation of the ideally planar Me2Pqn chelate planes. In the crystal structure of 2, three F atoms of one of the BF4 − anions are disordered over two sets of positions with refined occupancies of 0.573 (10) and 0.427 (10).

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