Information card for entry 4080086

Structure parameters

• Common name: 1574 ww yw46 (R,SFc,RFc)-3.BH3, isomer of 1521
• Chemical name: (R~Fc~)-2''-Bromo-(S~Fc~)-2-[(R)-1-N,N-dimethylaminoethyl-κN] -1,1''-biferrocene trihydridoboron
• Formula: C24 H29 B Br Fe2 N
• Calculated formula: C24 H29 B Br Fe2 N
• SMILES: Br[c]12[Fe]3456789([c]1([cH]5[cH]4[cH]23)[c]12[Fe]345%10%11%12%13([c]1([cH]3[cH]4[cH]25)[C@H]([N]([BH3])(C)C)C)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Biferrocene-Based Diphosphine Ligands: Synthesis and Application of Walphos Analogues in Asymmetric Hydrogenations
• Authors of publication: Zirakzadeh, Afrooz; Groß, Manuela A.; Wang, Yaping; Mereiter, Kurt; Spindler, Felix; Weissensteiner, Walter
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 1075
• a: 8.5531 ± 0.0002 Å
• b: 10.3363 ± 0.0002 Å
• c: 26.0765 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2305.36 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0233
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No