Crystallography Open Database

Information card for entry 4329176

Preview

Coordinates	4329176.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	W(CPh)(dppe)2Cl+
Formula	C61 H54.5 Cl2.5 F3 O3 P4 S W
Calculated formula	C60.77 H54.54 Cl2.54 F3 O3 P4 S W
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	11.195 ± 0.003 Å
b	12.247 ± 0.003 Å
c	22.433 ± 0.006 Å
α	102.834 ± 0.005°
β	90.439 ± 0.005°
γ	97.102 ± 0.005°
Cell volume	2973.9 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4329176.cif
78216	2013-04-01	cif/ Adding structures of 4329176 via cif-deposit CGI script.	4329176.cif