Information card for entry 4080085

Structure parameters

• Common name: 1608 ww magr141 (SFc)-FcBrI
• Chemical name: (S~Fc~)-2-Bromo-1-iodoferrocene
• Formula: C10 H8 Br Fe I
• Calculated formula: C10 H8 Br Fe I
• SMILES: I[c]12[cH]3[Fe]4567891([c]2(Br)[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61
• 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: 9.6837 ± 0.0005 Å
• b: 10.3437 ± 0.0005 Å
• c: 10.3664 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1038.35 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0141
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections included in the refinement: 0.0348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No