Information card for entry 1519490

Structure parameters

• Formula: C43 H38 Cl6 Fe P2 Ru
• Calculated formula: C43 H38 Cl6 Fe P2 Ru
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]9[cH]7[cH]83)[P](c1ccccc1)(c1ccccc1)[Ru](=Cc1ccccc1)([P]2(c1ccccc1)c1ccccc1)(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Benzylidene-dichloro-(1,1'-bis(diphenylphosphino)ferrocene)-ruthenium dichloromethane solvate
• Authors of publication: Roberts, D. J.; Fujimoto, N.; Butler, I. R.; Hursthouse, Michael B.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 42
• a: 13.9569 ± 0.0002 Å
• b: 14.6122 ± 0.0002 Å
• c: 20.0025 ± 0.0004 Å
• α: 90°
• β: 98.683 ± 0.001°
• γ: 90°
• Cell volume: 4032.58 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No