Information card for entry 7129243

Structure parameters

• Formula: C23 H25 Fe N2 O P
• Calculated formula: C23 H25 Fe N2 O P
• SMILES: [Fe]12345678([c]9([c]1(P(c1ccccc1)c1ccccc1)[cH]2[cH]3[cH]49)N)[c]1([cH]5[cH]6[cH]7[cH]81)N.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: 18.4207 ± 0.001 Å
• b: 31.6063 ± 0.0012 Å
• c: 7.556 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4399.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No