Information card for entry 4067668

Structure parameters

• Formula: C37.38 H14.76 Cl5.76 F16 Os P S3
• Calculated formula: C36 H12 Cl3 F16 Os P S3
• SMILES: c1(c(F)c(c(c(c1S[Os](F)([P](c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Sc1c(c(F)c(c(c1F)F)F)F)Sc1c(c(F)c(c(c1F)F)F)F)F)F)F)F
• Title of publication: Carbon−Fluorine Bond Activation in Thermolysis Reactions of the Osmium(IV) Perfluorothiolate Compounds [Os(SC6F5)4(P(C6H4X-4)3)] (X = CF3, Cl, F, H, CH3, and OCH3)
• Authors of publication: Mendoza, Consuelo; Bernès, Sylvain; Torrens, Hugo; Arroyo, Maribel
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2646
• a: 15.3769 ± 0.0013 Å
• b: 15.3769 ± 0.0013 Å
• c: 34.068 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6976.1 ± 1.2 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Cell measurement pressure: 101 ± 2 kPa
• Ambient diffracton pressure: 101 ± 2 kPa
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No