Crystallography Open Database

Information card for entry 4114454

Preview

Coordinates	4114454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H35 N O W
Calculated formula	C21 H35 N O W
SMILES	[W]12345([C](C3)(C)=C(C)C)([c]3([c]4([c]1(C)[c]5([c]23C)C)C)C)(CC=C(C)C)N=O
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	9.1734 ± 0.0007 Å
b	16.9621 ± 0.0011 Å
c	13.2647 ± 0.001 Å
α	90°
β	95.201 ± 0.004°
γ	90°
Cell volume	2055.5 ± 0.3 Å³
Cell temperature	293 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
178915 (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 4/11/44.	4114454.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114454.cif
67780	2012-10-04	cif/ Adding structures of 4114454 via cif-deposit CGI script.	4114454.cif