Crystallography Open Database

Information card for entry 4109467

Preview

Coordinates	4109467.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Trans-hydrido-(2,3,5-trimethylphenylcarbyne)- bis(1,2-dimethylphosphino)ethane]tungsten
Formula	C22 H44 P4 W
Calculated formula	C22 H44 P4 W
SMILES	[WH]12([P](CC[P]1(C)C)(C)C)([P](CC[P]2(C)C)(C)C)#Cc1cc(cc(c1C)C)C
Title of publication	trans-W(Cmesityl)(dmpe)2H: Revealing a Highly Polar W-H Bond and H-Mobility in Liquid and Solid State
Authors of publication	Fenglou Zou; Franck Furno; Thomas Fox; Helmut W. Schmalle; Heinz Berke; Jürgen Eckert; Zema Chowdhury; Peter Burger
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7195 - 7205
a	10.0806 ± 0.0009 Å
b	12.6747 ± 0.0012 Å
c	12.8077 ± 0.001 Å
α	73.376 ± 0.01°
β	67.246 ± 0.009°
γ	66.989 ± 0.01°
Cell volume	1371.3 ± 0.2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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
178840 (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 4/10/94.	4109467.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109467.cif
58241	2012-05-25	cif/ Adding structures of 4109467 via cif-deposit CGI script.	4109467.cif