Information card for entry 2200740

Structure parameters

• Chemical name: 2-Propenyl 4-ferrocenyl-4-oxobutanoate
• Formula: C17 H18 Fe O3
• Calculated formula: C17 H18 Fe O3
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23C(=O)CCC(=O)OCC=C
• Title of publication: 2-Propenyl 4-ferrocenyl-4-oxobutanoate
• Authors of publication: Giraldés, José; McLaughlin, Mark L.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: m426 - m427
• a: 7.7561 ± 0.0001 Å
• b: 10.8931 ± 0.0002 Å
• c: 34.012 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2873.6 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes