Information card for entry 2104682

Structure parameters

• Common name: 1,1'-bis-[ethyl(para-benzoate)]ferrocene
• Chemical name: 1,1'-bis-[ethyl(para-benzoate)]ferrocene
• Formula: C28 H26 Fe O4
• Calculated formula: C28 H26 Fe O4
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1ccc(C(=O)OCC)cc1)[c]1([cH]8[cH]7[cH]6[cH]51)c1ccc(C(=O)OCC)cc1
• Title of publication: 1,1'-Fc(4-C~6~H~4~CO~2~Et)~2~ and its unusual salt derivative with <i>Z</i>' = 5, <i>catena</i>-[Na^+^]~2~[1,1'-Fc(4-C~6~H~4~CO~2~^{-^})~2~]·0.6H~2~O [1,1'-Fc = (η^5^-(C~5~H~4~)~2~Fe]
• Authors of publication: Gallagher, John F.; Alley, Steven; Brosnan, Marianne; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: 196 - 205
• a: 9.1028 ± 0.0003 Å
• b: 9.6826 ± 0.0005 Å
• c: 25.3805 ± 0.0012 Å
• α: 83.683 ± 0.002°
• β: 82.2 ± 0.003°
• γ: 89.46 ± 0.003°
• Cell volume: 2202.82 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes