Crystallography Open Database

Information card for entry 4114449

Preview

Coordinates	4114449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H35 N O W
Calculated formula	C24 H35 N O W
SMILES	[W]12345(N=O)([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)(Cc1cc(cc(c1)C)C)C[CH]5=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	14.2207 ± 0.0007 Å
b	15.9939 ± 0.0007 Å
c	19.5926 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4456.2 ± 0.4 Å³
Cell temperature	173.2 K
Ambient diffraction temperature	173.2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.031
Weighted residual factors for all reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.038
Goodness-of-fit parameter for all reflections	0.801
Goodness-of-fit parameter for all reflections included in the refinement	0.801
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.	4114449.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114449.cif
67775	2012-10-04	cif/ Adding structures of 4114449 via cif-deposit CGI script.	4114449.cif