Molecular structure of 1,1,2,2-tetra-tert-butyldisilane: unusual structural motifs in sterically crowded disilanesElectronic supplementary information (ESI) available: Structural results from calculations at the HF level with the 3-21G* and 6-31G* basis sets (Table S1), geometric and amplitude restraints (Table S2), least-squares correlation matrix (Table S3), and experimental coordinates from the GED analysis (Table S4). See http://www.rsc.org/suppdata/dt/b3/b316701a/

2004 ◽  
pp. 759 ◽  
Author(s):  
Sarah L. Hinchley ◽  
Heather E. Robertson ◽  
Andrew Parkin ◽  
David W. H. Rankin ◽  
G�nther Tekautz ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Correlation Matrix ◽  
Basis Sets ◽  
Supplementary Information ◽  
Structural Motifs

The crystal and molecular structure of 1,1-bis(diphenylphosphino)-2,2-dimethylhydrazine

1976 ◽  
Vol 54 (5) ◽  
pp. 738-743 ◽  
Author(s):  
J. Brian Faught
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Unit Cell ◽  
Space Group ◽  
Block Diagonal

The structure of 1,1-bis(diphenylphosphino)-2,2-dimethylhydrazine, [(C6H5)2P]2NN(CH3)2 has been determined crystallographically. The compound crystallizes from n-heptane in the space group P21/c with a = 8.910(1), b = 9.686(1), c = 27.489(4) Å, and β = 102.94(2)° with four molecules per unit cell. The structure was solved from 2669 independent reflections with I > 3σ(I) and refined by block diagonal least squares methods to R = 0.032 and Rω = 0.048. Each diphenylphosphino group is bonded to the same hydrazine nitrogen and the geometry about this nitrogen is nearly planar. The average dimensions of the structure are P—C = 1.828 ± 0.005, P—N = 1.715 ± 0.014, N—N = 1.451, and N—C = 1.457 ± 0.003 Å, [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text].

Reactions of (η5-C9H7)Rh(η2-C2H4)2 with quinones: molecular structure of [(η5-C9H7)Rh(2,3,5,6-C6O2(CH3)4)]

1999 ◽  
Vol 77 (2) ◽  
pp. 199-204
Author(s):  
Stephen A Westcott ◽  
Nicholas J Taylor ◽  
Todd B Marder
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Ground State ◽  
Slip Parameter ◽  
X Ray Diffraction ◽  
X Ray ◽  
A Value ◽  
Hinge Angle

Reactions of (η5-C9H7)Rh(η2-C2H4)2 (1) with quinones were investigated. Substitution of the labile ethylene ligands was observed upon addition of either duroquinone (2,3,5,6-tetramethyl-1,4-benzoquinone) or 1,4-benzoquinone to complex 1. The molecular structure of neutral (η5-C9H7)Rh(2,3,5,6-C6O2(CH3)4) (3), determined by X-ray diffraction, shows that the duroquinone ligand lies in a plane nearly parallel to the indenyl group. The carbonyl moieties of duroquinone lie in a plane incorporating Rh, C2, and the midpoint between C3a and C7a of the indenyl ring. The slip parameter (Δ= d(average Rh-C3a,7a) -d(average Rh-C1,3)) was calculated to be 0.112(2) Å; whereas a value of ca. 0.05 Å had been obtained previously from film data. Values for the hinge angle (HA = angle between normals to the least-squares planes defined by C1, C2, C3 and C1, C7a, C3a, C3) and fold angle (FA = angle between normals to the least-squares planes defined by C1, C2, C3 and C3a, C4, C5, C7, C7a) are 7.2° and 4.0°, respectively.Key words: indenyl, rhodium, quinones, ring-slippage, ground-state distortion.

Crystal and molecular structure of 2,6-dimethyl-3,5-di[N-methyl]carbamoyl-4-[3,4-methoxy]phenyl-l,4-dihydropyridine hemihydrate and 2,6-dimethyl-3,5-di[N-methyl]carbamoyl-4-[furan]1,4-dihydropyridine

1999 ◽  
Vol 214 (12) ◽  
Author(s):  
M. Bidya Sagar ◽  
K. Ravikumar ◽  
Y. S. Sadanandam
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Crystal Structures ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Asymmetric Unit ◽  
Full Matrix

AbstractThe crystal structures of two dihydropyridines were solved by direct methods and refined by full-matrix least-squares procedure. 2,6-Dimethyl-3,5-di[N-methyl]-carbamoyl-4-[3,4-methoxy]phenyl-1,4-dihydropyridine hemihydrate, CBoth compounds crystallize with two molecules in the asymmetric unit. In compound

The crystal structure of dibutyl-bis(pentamethylenedithiocarbamato)tin(IV)

1986 ◽  
Vol 51 (11) ◽  
pp. 2521-2527 ◽  
Author(s):  
Jan Lokaj ◽  
Eleonóra Kellö ◽  
Viktor Kettmann ◽  
Viktor Vrábel ◽  
Vladimír Rattay
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Least Squares ◽  
Coordination Polyhedron ◽  
Crystal And Molecular Structure ◽  
Distorted Octahedron ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

The crystal and molecular structure of SnBu2(pmdtc)2 has been solved by X-ray diffraction methods and refined by a block-diagonal least-squares procedure to R = 0.083 for 895 observed reflections. Monoclinic, space group C2, a = 19.893(6), b = 7.773(8), c = 12.947(8) . 10-10 m, β = 129.07(5)°, Z = 2, C20H38N2S4Sn. Measured and calculated densities are Dm = 1.38(2), Dc = 1.36 Mg m-3. Sn atom, placed on the twofold axes, is coordinated with four S atoms in the distances Sn-S 2.966(6) and 2.476(3) . 10-10 m. Coordination polyhedron is a strongly distorted octahedron. Ligand S2CN is planar.

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