Crystallography Open Database

Information card for entry 4106663

Preview

Coordinates	4106663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 B F16 N5 O5 Ru
Calculated formula	C23 H20 B F16 N5 O5 Ru
Title of publication	Electronic Structure Investigations of Neutral and Charged Ruthenium Bis(β-diketonate) Complexes of Redox-Active Verdazyl Radicals
Authors of publication	Stephen D. J. McKinnon; Brian O. Patrick; A. B. P. Lever; Robin G. Hicks
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13587 - 13603
a	9.8754 ± 0.0014 Å
b	18.263 ± 0.003 Å
c	18.489 ± 0.003 Å
α	96.479 ± 0.008°
β	103.164 ± 0.007°
γ	90.168 ± 0.007°
Cell volume	3224.8 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0617
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
178812 (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 4/10/66.	4106663.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106663.cif
53468	2012-04-20	cif/ Adding structures of 4106663 via cif-deposit CGI script.	4106663.cif