Crystallography Open Database

Information card for entry 4334485

Preview

Coordinates	4334485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 F12 N5 O P2 Ru S
Calculated formula	C18 H29 F12 N5 O P2 Ru S
SMILES	C12CC3CC(C1)[NH2][Ru]1([NH2]2)([NH2]3)([n]2ccccc2c2cccc[n]12)[S](C)(C)=O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
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	17.934 ± 0.003 Å
b	10.6572 ± 0.0016 Å
c	13.783 ± 0.002 Å
α	90°
β	90.055 ± 0.004°
γ	90°
Cell volume	2634.3 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
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	0.058
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4334485.cif
100312	2014-02-04	cif/ Adding structures of 4334485 via cif-deposit CGI script.	4334485.cif