Information card for entry 4312857

Structure parameters

• Formula: C20 H33 F12 N P2 Ru S3
• Calculated formula: C20 H33 F12 N P2 Ru S3
• SMILES: [Ru]1234567([S]8CC[S]1CC[S]2CC8)[c]1([c]3([c]4([c]5([c]6([c]71C)C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N
• Title of publication: Arene-Ruthenium Complexes of an Acyclic Thiolate-Thioether and Tridentate Thioether Derivatives Resulting from Ring-Closure Reactions
• Authors of publication: Richard Y. C. Shin; Martin A. Bennett; Lai Yoong Goh; Wei Chen; David C. R. Hockless; Weng Kee Leong; Kazushi Mashima; Anthony C. Willis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 96 - 106
• a: 8.8575 ± 0.001 Å
• b: 32.819 ± 0.004 Å
• c: 10.028 ± 0.0012 Å
• α: 90°
• β: 91.992 ± 0.003°
• γ: 90°
• Cell volume: 2913.3 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0847
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No