Crystallography Open Database

Information card for entry 1517749

Preview

Coordinates	1517749.cif

Structure parameters

Formula	C24 H16 N7 O5.5 Ru
Calculated formula	C24 H16 N7 O5.5 Ru
SMILES	[Ru]123(OC4=NC(=O)NC(=O)C4=N1=O)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.O.O
Title of publication	Reversible and pH dependent photophysical properties of mixed-ligand Ru(II) complexes containing 2,2'-bipyridine and nitrosobarbiturate: Experimental and theoretical approach
Authors of publication	Namrata Dixit; Stanislav Zalis; Biswajit Maiti; Lallan Mishra
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	123 - 130
a	24.304 ± 0.003 Å
b	13.7744 ± 0.001 Å
c	16.6877 ± 0.0019 Å
α	90°
β	118.214 ± 0.016°
γ	90°
Cell volume	4922.8 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0876
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.1787
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517749.cif
123859	2014-09-16	cif/ Adding structures of 1517749 via cif-deposit CGI script.	1517749.cif