Information card for entry 2205934

Structure parameters

• Chemical name: 1,12-Diferrocenyldodecane
• Formula: C32 H42 Fe2
• Calculated formula: C32 H42 Fe2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)CCCCCCCCCCCC[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• Title of publication: 1,12-Diferrocenyldodecane at 100K
• Authors of publication: Bequeath, Danielle M.; Porter, Richard L.; Lufaso, Michael W.; Wagner, Timothy R.; Kusnic, Rachel L.; Zeller, Matthias; Curtin, Larry S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: m1070 - m1072
• a: 16.0203 ± 0.0009 Å
• b: 7.5367 ± 0.0004 Å
• c: 11.1773 ± 0.0006 Å
• α: 90°
• β: 103.597 ± 0.001°
• γ: 90°
• Cell volume: 1311.73 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes