Information card for entry 7012142

Structure parameters

• Formula: C65 H56 B2 Cl2 F8 O2 P2 Ru2 S2
• Calculated formula: C65 H47 B2 Cl2 F8 O2 P2 Ru2 S2
• SMILES: [Ru]1234567([Ru]89%10%11([S]1c1ccccc1)([S]2c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]23[cH]4[cH]5[cH]6[cH]72)[cH]8[cH]9[cH]%10[cH]%111)[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=C1C=CC(=O)C=C1
• Title of publication: Synthesis of the first non-carbonyl cisoid fulvalene complexes with an Ru–Ru bond bridged by thiolate ligands
• Authors of publication: Watanabe, Masanobu; Sato, Masaru; Kai, Masahiro
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 4
• Pages of publication: 651
• a: 10.835 ± 0.0014 Å
• b: 22.267 ± 0.004 Å
• c: 25.606 ± 0.004 Å
• α: 90°
• β: 100.057 ± 0.007°
• γ: 90°
• Cell volume: 6082.9 ± 1.7 ų
• Cell temperature: 298 K
• Number of distinct elements: 9
• 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: 0.24
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections: 0.277
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections: 1.297
• Goodness-of-fit parameter for significantly intense reflections: 1.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No