Crystallography Open Database

Information card for entry 4306343

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Structure parameters

Formula	C21 H22 F6 N3 P Ru S
Calculated formula	C21 H22 F6 N3 P Ru S
SMILES	[Ru]123456(N=C=S)([n]7c(cccc7)c7[n]1cccc7)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Preparation, Separation, and Characterization of Ruthenium(II) Thiocyanate Linkage Isomers
Authors of publication	Lucas Vandenburgh; Matthew R. Buck; Daniel A. Freedman
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	9134 - 9136
a	8.3772 ± 0.0004 Å
b	10.7344 ± 0.0005 Å
c	13.406 ± 0.0007 Å
α	88.707 ± 0.001°
β	75.353 ± 0.001°
γ	81.078 ± 0.001°
Cell volume	1152.06 ± 0.1 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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