Crystallography Open Database

Information card for entry 4112735

Preview

Coordinates	4112735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H88 F6 N2 O18 P W4
Calculated formula	C50 H88 F6 N2 O18 P W4
Title of publication	Electronically-Coupled Tungsten-Tungsten Quadruple Bonds: Comparisons of Electron Delocalization in 3,6-Dioxypyridazine and Oxalate-Bridged Compounds
Authors of publication	Malcolm H. Chisholm; Robin J. H. Clark; Judith Gallucci; Christopher M. Hadad; Nathan J. Patmore
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8303 - 8313
a	19.915 ± 0.001 Å
b	34.809 ± 0.002 Å
c	20.334 ± 0.001 Å
α	90°
β	109.895 ± 0.003°
γ	90°
Cell volume	13254.7 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0995
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178898 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27.	4112735.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112735.cif
65146	2012-09-04	cif/ Adding structures of 4112735 via cif-deposit CGI script.	4112735.cif