Crystallography Open Database

Information card for entry 4329178

Preview

Coordinates	4329178.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	W(CPh)(dppe)2Cl
Formula	C60 H55 Cl3 P4 W
Calculated formula	C60 H55 Cl3 P4 W
SMILES	[W]12(Cl)([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)#Cc1ccccc1.ClCCl
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	11.1414 ± 0.0019 Å
b	26.8 ± 0.005 Å
c	19.12 ± 0.003 Å
α	90°
β	117.687 ± 0.008°
γ	90°
Cell volume	5055.3 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	4329178.cif
78218	2013-04-01	cif/ Adding structures of 4329178 via cif-deposit CGI script.	4329178.cif