Crystallography Open Database

Information card for entry 1512798

Preview

Coordinates	1512798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 Cl2 N4 P Ru S
Calculated formula	C29 H27 Cl2 N4 P Ru S
SMILES	[Ru]12(Cl)(Cl)([S](c3c([N]2=Nc2[n]1ccn2C)cccc3)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis, X-ray structure, spectroscopic and DFT study of cis-[Ru(PPh3)(L)X2] complexes (X = Cl-, Br-, I- and NCS-) (L = 1-methyl-2-{(o-thiomethyl)phenylazo}imidazole
Authors of publication	Mahendra Sekhar Jana; Ajoy Kumar Pramanik; Subhankar Kundu; Deblina Sarkar; Subrata Jana; Tapan Kumar Mondal
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	583 - 590
a	11.22 ± 0.003 Å
b	16.927 ± 0.004 Å
c	30.679 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	5827 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512798.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512798.cif
90883	2013-11-20	cif/ Adding structures of 1512798 via cif-deposit CGI script.	1512798.cif