Crystallography Open Database

Information card for entry 4065359

Preview

Coordinates	4065359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.5 H38.5 N O W
Calculated formula	C29.5 H38.5 N O W
Title of publication	Intermolecular C‒H Activations of Hydrocarbons Initiated by Cp*M(NO)(CH2CMe3)(η3-CH2CHCHPh) Complexes (M = Mo, W)
Authors of publication	Baillie, Rhett A.; Man, Renee W. Y.; Shree, Monica V.; Chow, Catherine; Thibault, Michelle E.; McNeil, W. Stephen; Legzdins, Peter
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	22
Pages of publication	6201
a	8.5854 ± 0.0007 Å
b	14.6515 ± 0.0013 Å
c	20.5856 ± 0.0017 Å
α	90°
β	95.737 ± 0.002°
γ	90°
Cell volume	2576.5 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0434
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
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.	4065359.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065359.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065359.cif
33257	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4065354, 4065355, 4065356, 4065357, 4065358, 4065359, 4065360 via cif-deposit CGI script.	4065359.cif