Information card for entry 7000979

Structure parameters

• Common name: (Sp,Sp)-2,2''-Bis(diphenylphosphino)-1,1''-biferrocene
• Chemical name: (Sp,Sp)-2,2"-Bis(diphenylphosphino)-1,1"-biferrocene
• Formula: C44 H36 Fe2 P2
• Calculated formula: C44 H36 Fe2 P2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19P(c1ccccc1)c1ccccc1)[c]12[c]3([Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)P(c1ccccc1)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Synthesis, coordination behaviour, structural features and use in asymmetric hydrogenations of bifep-type biferrocenes
• Authors of publication: Espino, Gustavo; Xiao, Li; Puchberger, Michael; Mereiter, Kurt; Spindler, Felix; Manzano, Blanca R.; Jalón, Félix A.; Weissensteiner, Walter
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 15
• Pages of publication: 2751 - 2763
• a: 8.5119 ± 0.0007 Å
• b: 18.2877 ± 0.0015 Å
• c: 22.2993 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3471.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No