Information card for entry 2013160

Structure parameters

• Chemical name: Isopropyl 4-ferrocenylbenzoate
• Formula: C20 H20 Fe O2
• Calculated formula: C20 H20 Fe O2
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23c2ccc(C(=O)OC(C)C)cc2
• Title of publication: Ethyl and isopropyl 4-ferrocenylbenzoate
• Authors of publication: Anderson, Frankie P.; Gallagher, John F.; Kenny, Peter T. M.; Ryan, Clodagh; Savage, David
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: m13 - m15
• a: 9.3406 ± 0.0009 Å
• b: 10.1663 ± 0.0006 Å
• c: 17.9072 ± 0.001 Å
• α: 90°
• β: 90.136 ± 0.006°
• γ: 90°
• Cell volume: 1700.5 ± 0.2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes