Crystallography Open Database

Information card for entry 4342360

Preview

Coordinates	4342360.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound X
Formula	C9 H24 F9 N6 O10 Ru S3
Calculated formula	C9 H22 F9 N6 O10 Ru S3
SMILES	[Ru]([n]1ccc(C)cc1)([NH3])([NH3])([NH3])([NH3])[NH3].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
Title of publication	Secondary Coordination Sphere Effects in Ruthenium(III) Tetraammine Complexes: Role of the Coordinated Water Molecule.
Authors of publication	Souza, Maykon L.; Castellano, Eduardo E.; Telser, Joshua; Franco, Douglas W.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	4
Pages of publication	2067 - 2080
a	13.4901 ± 0.0004 Å
b	15.2385 ± 0.0005 Å
c	14.5227 ± 0.0003 Å
α	90°
β	115.082 ± 0.002°
γ	90°
Cell volume	2703.9 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0718
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.1927
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4342360.cif
132799	2015-03-04	cif/ Updating files of 4342358, 4342359, 4342360 Original log message: Adding full bibliography for 4342358--4342360.cif.	4342360.cif
131285	2015-02-07	cif/ Adding structures of 4342360 via cif-deposit CGI script.	4342360.cif