Information card for entry 4318092

Structure parameters

• Formula: C67 H75 F3 O6 P4 Ru2 S4
• Calculated formula: C67 H75 F3 O6 P4 Ru2 S4
• SMILES: [Ru]123([S]([Ru]4([S]1CCC)([S]2CCC)([P](c1ccccc1)(c1ccccc1)CC[P]4(c1ccccc1)c1ccccc1)C#[O])CCC)([P](c1ccccc1)(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1)C#[O].S(=O)(=O)([O-])C(F)(F)F.O=C(C)C
• 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: 12.6551 ± 0.0001 Å
• b: 12.9976 ± 0.0001 Å
• c: 21.065 ± 0.0002 Å
• α: 100.982 ± 0.001°
• β: 92.936 ± 0.001°
• γ: 103.143 ± 0.001°
• Cell volume: 3296.11 ± 0.05 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No