Information card for entry 4065202

Structure parameters

• Formula: C54 H55 Cl3 Fe2 P3 Re
• Calculated formula: C54 H55 Cl3 Fe2 P3 Re
• SMILES: [Re]12(Cl)(Cl)(Cl)[P]([c]34[c]5([Fe]6789%10%113([cH]4[cH]6[cH]57)[cH]3[cH]%11[cH]%10[cH]9[cH]83)[C@H]([P@]1(C1CCCCC1)[C@@H]([c]13[c]4([Fe]56789%101([cH]4[cH]5[cH]36)[cH]1[cH]7[cH]8[cH]9[cH]%101)[P]2(c1ccccc1)c1ccccc1)C)C)(c1ccccc1)c1ccccc1
• Title of publication: Rhenium Complexes Containing the Chiral Tridentate Ferrocenyl Ligand Pigiphos
• Authors of publication: Mejía, Esteban; Togni, Antonio
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4765
• a: 16.041 ± 0.003 Å
• b: 33.811 ± 0.005 Å
• c: 9.857 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5346.1 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No