Crystallography Open Database

Information card for entry 4107563

Preview

Coordinates	4107563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 N O W
Calculated formula	C18 H27 N O W
SMILES	C1[CH]2=[CH]3CC(=C(C)[W]4567123([c]1([c]4([c]5([c]6([c]71C)C)C)C)C)N=O)C
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	10.2949 ± 0.0009 Å
b	12.0055 ± 0.0013 Å
c	13.5878 ± 0.0014 Å
α	90°
β	98.512 ± 0.005°
γ	90°
Cell volume	1660.9 ± 0.3 Å³
Cell temperature	173 ± 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	0.0215
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.0464
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4107563.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107563.cif
55249	2012-05-04	cif/ Adding structures of 4107563 via cif-deposit CGI script.	4107563.cif