Crystallography Open Database

Information card for entry 4334493

Preview

Coordinates	4334493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H51 Cl2 N3 O3 P2 Ru
Calculated formula	C39 H51 Cl2 N3 O3 P2 Ru
SMILES	C12CC3CC(C1)[NH2][Ru]1([NH2]2)([NH2]3)([P](c2c(cccc2)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Cl.CO.[Cl-].CO.CO
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	18.3263 ± 0.0007 Å
b	8.5294 ± 0.0002 Å
c	26.4162 ± 0.0013 Å
α	90°
β	109.141 ± 0.005°
γ	90°
Cell volume	3900.9 ± 0.3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.0585
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
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.	4334493.cif
100320	2014-02-04	cif/ Adding structures of 4334493 via cif-deposit CGI script.	4334493.cif