Crystallography Open Database

Information card for entry 4334487

Preview

Coordinates	4334487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H29 Cl F6 N5 O P Ru S
Calculated formula	C10 H29 Cl F6 N5 O P Ru S
SMILES	C12CC3CC(C1)[NH2][Ru]1([NH2]2)([NH2]3)([NH2]CC[NH2]1)[S](C)(C)=O.[P](F)(F)(F)(F)(F)[F-].[Cl-]
Title of publication	cis-1,3,5-Triaminocyclohexane as a Facially Capping Ligand for Ruthenium(II)
Authors of publication	Aimee J. Gamble; Jason M. Lynam; Robert J. Thatcher; Paul H. Walton; Adrian C. Whitwood
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4517 - 4527
a	9.5843 ± 0.0008 Å
b	11.432 ± 0.001 Å
c	18.2955 ± 0.0016 Å
α	90°
β	90.604 ± 0.002°
γ	90°
Cell volume	2004.5 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	9
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	0.0234
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
179447 (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 4/33/44.	4334487.cif
100314	2014-02-04	cif/ Adding structures of 4334487 via cif-deposit CGI script.	4334487.cif