Information card for entry 2214808

Structure parameters

• Chemical name: 1,1'-Bis(ferrocenylphenylphosphino)ferrocene
• Formula: C42 H36 Fe3 P2
• Calculated formula: C42 H36 Fe3 P2
• SMILES: [c]12([cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)P(c1ccccc1)[c]5([cH]4[cH]3[cH]2[cH]15)[Fe]12345678[cH]1[cH]6[cH]7[cH]8[c]15P(c1ccccc1)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: 1,1'-Bis(ferrocenylphenylphosphino)ferrocene
• Authors of publication: Chrzanowski, Lars S. von; Lutz, Martin; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2098 - m2098
• a: 5.9308 ± 0.0001 Å
• b: 9.5875 ± 0.0002 Å
• c: 15.7529 ± 0.0003 Å
• α: 82.2873 ± 0.001°
• β: 89.4928 ± 0.0009°
• γ: 72.8206 ± 0.0009°
• Cell volume: 847.58 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes