Crystallography Open Database

Information card for entry 4108886

Preview

Coordinates	4108886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H48 Cl4 N4 O10 Ru2
Calculated formula	C38 H48 Cl4 N4 O10 Ru2
SMILES	[Ru]123(OC(=CC(=[O]1)C)C)(OC(=CC(=[O]2)C)C)Oc1c(n2[n]3c(C)cc2C)c2n3[n]([Ru]45(Oc2cc1)([O]=C(C)C=C(O4)C)OC(=CC(=[O]5)C)C)c(cc3C)C.ClCCl.ClCCl
Title of publication	Intramolecular Valence and Spin Interaction in meso and rac Diastereomers of a p-Quinonoid-Bridged Diruthenium Complex
Authors of publication	Doyel Kumbhakar; Biprajit Sarkar; Somnath Maji; Shaikh M. Mobin; Jan Fiedler; Francisco A. Urbanos; Reyes Jiménez-Aparicio; Wolfgang Kaim; Goutam Kumar Lahiri
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	17575 - 17583
a	13.3882 ± 0.0003 Å
b	11.5698 ± 0.0003 Å
c	28.3154 ± 0.0006 Å
α	90°
β	92.939 ± 0.002°
γ	90°
Cell volume	4380.25 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178834 (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 4/10/88.	4108886.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108886.cif
57312	2012-05-18	cif/ Adding structures of 4108886 via cif-deposit CGI script.	4108886.cif