Crystallography Open Database

Information card for entry 4329131

Preview

Coordinates	4329131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H45 Cl2 N O P2 Ru S
Calculated formula	C42 H45 Cl2 N O P2 Ru S
SMILES	[Ru]1(Cl)(Cl)([SH]C)([P](c2c([N]1(C)C)cccc2)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C
Title of publication	Ruthenium(II) Thiol and H2S Complexes: Synthesis, Characterization, and Thermodynamic Properties
Authors of publication	Erin S. F. Ma; Steven J. Rettig; Brian O. Patrick; Brian R. James
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5427 - 5434
a	14.2074 ± 0.0012 Å
b	16.275 ± 0.002 Å
c	16.712 ± 0.003 Å
α	90°
β	92.667 ± 0.001°
γ	90°
Cell volume	3860.1 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.078
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.181
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179394 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91.	4329131.cif
78171	2013-04-01	cif/ Adding structures of 4329131 via cif-deposit CGI script.	4329131.cif