Information card for entry 4082968

Structure parameters

• Common name: 1695 afzi666 (R,S~Fc~,S~Fc~)-2.(BH3)2.CH2Cl2
• Chemical name: (S~Fc~)-2-((R)-1-Diphenylphosphinoethyl)-(S~Fc~)-2''-diphenylphosphino- 1,1''-biferrocene P,P'' bis-borane dichloromethane solvate, (R,S~Fc~,S~Fc~)-2.(BH3)2.CH2Cl2
• Formula: C47 H48 B2 Cl2 Fe2 P2
• Calculated formula: C46 H46 B2 Fe2 P2
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)[C@H]([P]([BH3])(c1ccccc1)c1ccccc1)C)[c]12[c]3([Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[P]([BH3])(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Walphos versus Biferrocene-Based Walphos Analogues in the Asymmetric Hydrogenation of Alkenes and Ketones.
• Authors of publication: Zirakzadeh, Afrooz; Groß, Manuela A; Wang, Yaping; Mereiter, Kurt; Weissensteiner, Walter
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 1945 - 1952
• a: 11.3173 ± 0.0003 Å
• b: 9.5521 ± 0.0003 Å
• c: 20.2125 ± 0.0005 Å
• α: 90°
• β: 93.674 ± 0.002°
• γ: 90°
• Cell volume: 2180.56 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No