Information card for entry 7129244

Structure parameters

• Formula: C60 H99 Fe3 Li9 N6 O3 Si6
• Calculated formula: C60 H99 Fe3 Li9 N6 O3 Si6
• SMILES: [Fe]123456789[c]%10%11%12[cH]4[cH]3[cH]32[c]21%11[Li]14[N]%11([Si](C)(C)C)[Li][N]%13([c]%14%15[Fe]%16%17%18%19%20%21%22([c]%23%14([Li]%14[N]([Li][O]%24CCCC%24)([Si](C)(C)C)[c]%24%25[cH]%26[Fe]%27%28%29%30%31%32%24([c]%241%11[cH]%30[cH]1%29[Li]%11([N]([Si](C)(C)C)([Li]([N]%10([Si](C)(C)C)[Li]%122%23)[c]4%14%27%24[cH]%281%11)[c]15[cH]9[cH]8[cH]7[cH]61)[O]1CCCC1)[cH]%25[cH]%31[cH]%26%32)[cH]%16[cH]%17[cH]%15%18)[c]1([cH]%22[cH]%21[cH]%20[cH]%191)[N]([Li]3[O]1CCCC1)([Si](C)(C)C)[Li]%13)[Si](C)(C)C
• 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: 12.5721 ± 0.0008 Å
• b: 16.4696 ± 0.0014 Å
• c: 20.0781 ± 0.0016 Å
• α: 107.662 ± 0.006°
• β: 94.249 ± 0.006°
• γ: 96.501 ± 0.006°
• Cell volume: 3910 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No