Crystallography Open Database

Information card for entry 4335163

Preview

Coordinates	4335163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H33 Cl N10 O8 Ru2
Calculated formula	C45 H33 Cl N10 O8 Ru2
SMILES	[Ru]123(OC(=O)c4n2c[n]2[Ru]56(OC(=O)c42)([n]2ccccc2c2[n]6cccc2)[n]2ccccc2c2[n]5cccc2)([n]2c(cccc2)c2[n]3cccc2)[n]2c(cccc2)c2[n]1cccc2.Cl(=O)(=O)(=O)[O-]
Title of publication	A Combined Experimental and DFT/TD-DFT Investigation of Structural, Electronic, and Cation-Induced Switching of Photophysical Properties of Bimetallic Ru(II) and Os(II) Complexes Derived from Imidazole-4,5-Dicarboxylic Acid and 2,2'-Bipyridine
Authors of publication	Shyamal Das; Srikanta Karmakar; Debasish Saha; Sujoy Baitalik
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6860 - 6879
a	26.0427 ± 0.0015 Å
b	13.4288 ± 0.0008 Å
c	28.7491 ± 0.0016 Å
α	90°
β	104.579 ± 0.002°
γ	90°
Cell volume	9730.5 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1546
Residual factor for significantly intense reflections	0.1182
Weighted residual factors for significantly intense reflections	0.2287
Weighted residual factors for all reflections included in the refinement	0.2425
Goodness-of-fit parameter for all reflections included in the refinement	1.184
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
179454 (current)	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 4/33/51.	4335163.cif
101070	2014-02-10	cif/ Adding structures of 4335163 via cif-deposit CGI script.	4335163.cif