Information card for entry 4318091

Structure parameters

• Formula: C41 H36 F6 N2 O7 P2 Ru S2
• Calculated formula: C41 H36 F6 N2 O7 P2 Ru S2
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)([n]1ccc(C)cc1c1[n]2ccc(c1)C)(OS(=O)(=O)C(F)(F)F)C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Substitution Reactions of [Ru(dppe)(CO)(H2O)3][OTf]2
• Authors of publication: Matthew D. Hargreaves; Mary F. Mahon; Michael K. Whittlesey
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3137 - 3145
• a: 14.2643 ± 0.0002 Å
• b: 13.7762 ± 0.0002 Å
• c: 22.1901 ± 0.0004 Å
• α: 90°
• β: 108.196 ± 0.0009°
• γ: 90°
• Cell volume: 4142.48 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 8
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No