Crystallography Open Database

Information card for entry 4114448

Preview

Coordinates	4114448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H35 N O Si W
Calculated formula	C19 H35 N O Si W
SMILES	[W]12345(N=O)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)(C[CH]5=C(C)C)C[Si](C)(C)C
Title of publication	Thermal Activation of Hydrocarbon C-H Bonds Initiated by a Tungsten Allyl Complex
Authors of publication	Stephen H. K. Ng; Craig S. Adams; Trevor W. Hayton; Peter Legzdins; Brian O. Patrick
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15210 - 15223
a	15.3944 ± 0.0006 Å
b	8.4977 ± 0.0003 Å
c	32.326 ± 0.001 Å
α	90°
β	90.753 ± 0.003°
γ	90°
Cell volume	4228.4 ± 0.3 Å³
Cell temperature	173.2 K
Ambient diffraction temperature	173.2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections	1.597
Goodness-of-fit parameter for all reflections included in the refinement	1.597
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114448.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114448.cif
67774	2012-10-04	cif/ Adding structures of 4114448 via cif-deposit CGI script.	4114448.cif