Information card for entry 2242011

Structure parameters

• Chemical name: Bis{(<i>S</i>)-1-[2-(diphenylphosphanyl)ferrocenyl]-(<i>R</i>)-ethyl}ammonium bromide dichloromethane monosolvate
• Formula: C49 H48 Br Cl2 Fe2 N P2
• Calculated formula: C49 H48 Br Cl2 Fe2 N P2
• SMILES: C[C@H]([c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)P(c1ccccc1)c1ccccc1)[NH2+][C@H](C)[c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)P(c1ccccc1)c1ccccc1.C(Cl)Cl.[Br-]
• Title of publication: Crystal structure of bis{(<i>S</i>)-1-[2-(diphenylphosphanyl)ferrocenyl]-(<i>R</i>)-ethyl}ammonium bromide dichloromethane monosolvate
• Authors of publication: Zirakzadeh, Afrooz; Stöger, Berthold; Kirchner, Karl
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 152 - 154
• a: 11.2463 ± 0.0007 Å
• b: 11.2463 ± 0.0007 Å
• c: 33.938 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4292.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes