Information card for entry 4077738

Structure parameters

• Common name: (S,S)-1,1'-Bis(2-methoxyphenyl(phenyl)- phosphino)ferrocene borane'
• Formula: C36 H38 B2 Fe O2 P2
• Calculated formula: C36 H38 B2 Fe O2 P2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[P@]([BH3])(c1ccccc1OC)c1ccccc1)[c]1([P@]([BH3])(c2ccccc2OC)c2ccccc2)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Ferrocenyl Diphosphines Containing Stereogenic Phosphorus Atoms. Synthesis and Application in the Rhodium-Catalyzed Asymmetric Hydrogenation
• Authors of publication: Maienza, Francesca; Wörle, Michael; Steffanut, Pascal; Mezzetti, Antonio; Spindler, Felix
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1041
• a: 7.877 ± 0.001 Å
• b: 8.793 ± 0.001 Å
• c: 13.087 ± 0.002 Å
• α: 93.309 ± 0.013°
• β: 105.005 ± 0.012°
• γ: 108.641 ± 0.012°
• Cell volume: 819.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.0863
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No