Crystallography Open Database

Information card for entry 4114453

Preview

Coordinates	4114453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H32 N O P W
Calculated formula	C18 H32 N O P W
SMILES	[W]12345([P](C)(C)C)([c]6([c]2(C)[c]5([c]1([c]46C)C)C)C)(N=O)[CH2]=[C]3=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	9.1458 ± 0.0005 Å
b	13.65 ± 0.0007 Å
c	15.9576 ± 0.0009 Å
α	90°
β	98.724 ± 0.003°
γ	90°
Cell volume	1969.1 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0358
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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.	4114453.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4114453.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114453.cif
67779	2012-10-04	cif/ Adding structures of 4114453 via cif-deposit CGI script.	4114453.cif