Crystallography Open Database

Information card for entry 4329177

Preview

Coordinates	4329177.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	W(CPh)(dppe)2(NCMe)+
Formula	C91 H89 B N2 O P4 W
Calculated formula	C91 H89 B N2 O P4 W
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(c1ccccc1)#[W]12([N]#CC)([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1.CCOCC.C(#N)C
Title of publication	Ground-State and Excited-State Structures of Tungsten-Benzylidyne Complexes
Authors of publication	Benjamin M. Lovaasen; Jenny V. Lockard; Brian W. Cohen; Shujiang Yang; Xiaoyi Zhang; Cheslan K. Simpson; Lin X. Chen; Michael D. Hopkins
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5660 - 5670
a	13.266 ± 0.003 Å
b	16.373 ± 0.003 Å
c	18.47 ± 0.004 Å
α	97.281 ± 0.003°
β	108.399 ± 0.003°
γ	96.291 ± 0.003°
Cell volume	3728 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179394 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91.	4329177.cif
78217	2013-04-01	cif/ Adding structures of 4329177 via cif-deposit CGI script.	4329177.cif