Information card for entry 7129236

Structure parameters

• Formula: C43 H59 Cl Fe N2 O2 P Rh
• Calculated formula: C43 H59 Cl Fe N2 O2 P Rh
• SMILES: [Rh]123(Cl)(=C4N([c]56[Fe]789%10%11%12%13([c]%14(N4CC(C)(C)C)[cH]7[cH]8[cH]9[cH]%10%14)[cH]5[cH]%11[cH]%12[c]6%13P(c4ccccc4)c4ccccc4)CC(C)(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.OC.OC
• Title of publication: Planar-chiral 1,1’-diaminoferrocenes
• Authors of publication: Guthardt, Robin; Blanckenberg, Johannes; Bruhn, Clemens; Siemeling, Ulrich
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 12.726 ± 0.002 Å
• b: 12.903 ± 0.003 Å
• c: 13.744 ± 0.002 Å
• α: 107.385 ± 0.014°
• β: 90.842 ± 0.013°
• γ: 106.663 ± 0.015°
• Cell volume: 2050.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No