Crystallography Open Database

Information card for entry 4113426

Preview

Coordinates	4113426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H34 Si W
Calculated formula	C21 H33 Si W
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	10.257 ± 0.003 Å
b	14.744 ± 0.006 Å
c	13.261 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2005.5 ± 1.3 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1317
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	4113426.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113426.cif
66659	2012-09-12	cif/ Adding structures of 4113426 via cif-deposit CGI script.	4113426.cif