Crystallography Open Database

Information card for entry 4114450

Preview

Coordinates	4114450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 N O W
Calculated formula	C22 H3 N O W
SMILES	[W]12345(N=O)(c6ccccc6)(C[CH]1=C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)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	12.8869 ± 0.0003 Å
b	9.0219 ± 0.0003 Å
c	16.7835 ± 0.0007 Å
α	90°
β	92.439 ± 0.002°
γ	90°
Cell volume	1949.55 ± 0.11 Å³
Cell temperature	173.2 K
Ambient diffraction temperature	173.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.022
Weighted residual factors for all reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections	1.066
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	4114450.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114450.cif
67776	2012-10-04	cif/ Adding structures of 4114450 via cif-deposit CGI script.	4114450.cif