Crystallography Open Database

Information card for entry 4106662

Preview

Coordinates	4106662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H115 B2 Cl3 N10 O11 Ru2
Calculated formula	C98 H114 B2 N10 O11 Ru2
SMILES	C12c3cccc[n]3[Ru]34(N1N(C(=O)N(C(C)C)N=2)C(C)C)(OC(=CC(C)=[O]3)C)OC(=CC(C)=[O]4)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCOCC
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	10.9465 ± 0.0016 Å
b	28.851 ± 0.005 Å
c	32.054 ± 0.005 Å
α	90°
β	94.241 ± 0.007°
γ	90°
Cell volume	10095 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4106662.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106662.cif
53467	2012-04-20	cif/ Adding structures of 4106662 via cif-deposit CGI script.	4106662.cif