Information card for entry 7129245

Structure parameters

• Formula: C39 H46 B F4 Fe N2 P
• Calculated formula: C39 H46 B F4 Fe N2 P
• SMILES: [Fe]123456789[c]%10([N+](=CN([c]%115[cH]6[cH]7[cH]8[cH]9%11)CC(C)(C)C)CC(C)(C)C)[c]1([cH]2[cH]3[cH]4%10)P(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].c1ccccc1
• 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: 22.2413 ± 0.0008 Å
• b: 9.0687 ± 0.0003 Å
• c: 19.5393 ± 0.0007 Å
• α: 90°
• β: 113.594 ± 0.003°
• γ: 90°
• Cell volume: 3611.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1679
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No