Crystallography Open Database

Information card for entry 4107565

Preview

Coordinates	4107565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 N O W
Calculated formula	C21 H29 N O W
SMILES	[CH2]1=[CH]2C(C)[W]345612(Cc1ccccc1)([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)N=O
Title of publication	Facile and Selective Aliphatic C-H Bond Activation at Ambient Temperatures Initiated by Cp*W(NO)(CH2CMe3)(η3-CH2CHCHMe)
Authors of publication	Jenkins Y. K. Tsang; Miriam S. A. Buschhaus; Peter M. Graham; Christopher J. Semiao; Scott P. Semproni; Simon J. Kim; Peter Legzdins
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3652 - 3663
a	8.7093 ± 0.0003 Å
b	13.8379 ± 0.0005 Å
c	15.7822 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1902.05 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0581
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
178821 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75.	4107565.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107565.cif
55251	2012-05-04	cif/ Adding structures of 4107565 via cif-deposit CGI script.	4107565.cif