Crystallography Open Database

Information card for entry 4335466

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Structure parameters

Formula	C34 H49 N6 O9 Ru2
Calculated formula	C34 H49 N6 O9 Ru2
SMILES	C1(=O)N(C(C)C)N2C3c4n(c(cc(C)[n]4[Ru]45([N]=3N1C(C)C)([O]=C(C)C=C(C)O4)OC(=CC(C)=[O]5)C)C)[Ru]132([O]=C(C)C=C(C)O1)OC(=CC(C)=[O]3)C
Title of publication	Binuclear Ruthenium Complexes of a Neutral Radical Bridging Ligand. A New "Spin" on Mixed Valency
Authors of publication	Stephen D. J. McKinnon; Brian O. Patrick; A. B. P. Lever; Robin G. Hicks
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8053 - 8066
a	23.5778 ± 0.0008 Å
b	23.0939 ± 0.0008 Å
c	8.1395 ± 0.0003 Å
α	90°
β	101.639 ± 0.002°
γ	90°
Cell volume	4340.9 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335466.cif
179457	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/54.	4335466.cif
101396	2014-02-13	cif/ Adding structures of 4335466 via cif-deposit CGI script.	4335466.cif