Crystallography Open Database

Information card for entry 4113425

Preview

Coordinates	4113425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 Cl2 Si W
Calculated formula	C26 H36 Cl2 Si W
SMILES	[W]123456789(Cl)(Cl)[c]%10([Si]([c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)(C)C)[c]1([c]2([c]3([c]4%10C)C)C)C.c1ccccc1
Title of publication	Normal and Inverse Primary Kinetic Deuterium Isotope Effects for C-H Bond Reductive Elimination and Oxidative Addition Reactions of Molybdenocene and Tungstenocene Complexes: Evidence for Benzene σ-Complex Intermediates
Authors of publication	David G. Churchill; Kevin E. Janak; Joshua S. Wittenberg; Gerard Parkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	1403 - 1420
a	9.567 ± 0.004 Å
b	10.217 ± 0.005 Å
c	13.598 ± 0.005 Å
α	90°
β	108.139 ± 0.018°
γ	90°
Cell volume	1263.1 ± 0.9 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178905 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/34.	4113425.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113425.cif
66658	2012-09-12	cif/ Adding structures of 4113425 via cif-deposit CGI script.	4113425.cif