Information card for entry 2204790

Structure parameters

• Formula: C17 H14 Fe O2
• Calculated formula: C17 H14 Fe O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[c]6([cH]51)c1ccc(cc1)C(=O)O
• Title of publication: Ferrocenylbenzoic acid
• Authors of publication: Fangfang Jian; Huaibo Ma; Pingping Sun; Hailian Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: m1961 - m1962
• a: 7.888 ± 0.0016 Å
• b: 16.006 ± 0.003 Å
• c: 11.579 ± 0.004 Å
• α: 90°
• β: 115.38 ± 0.02°
• γ: 90°
• Cell volume: 1320.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1722
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes