Information card for entry 8104920

Structure parameters

• Common name: butyrylferrocene
• Chemical name: butyrylferrocene
• Formula: C14 H16 Fe O
• Calculated formula: C14 H16 Fe O
• Title of publication: The crystal structure of butyrylferrocene, C14H16FeO
• Authors of publication: Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 1
• Pages of publication: 193 - 195
• a: 5.6954 ± 0.0003 Å
• b: 10.0307 ± 0.0006 Å
• c: 20.4422 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1167.84 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No