Information card for entry 2232765

Structure parameters

• Chemical name: (2-Bromoacetyl)ferrocene
• Formula: C12 H11 Br Fe O
• Calculated formula: C12 H11 Br Fe O
• SMILES: BrCC(=O)[c]12[Fe]3456789([cH]%10[cH]6[cH]5[cH]4[cH]3%10)[cH]1[cH]7[cH]8[cH]29
• Title of publication: (2-Bromoacetyl)ferrocene
• Authors of publication: Wu, Xiang-Xiang; Zhu, Xin; Ma, Qiu-Juan; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1875
• a: 7.7095 ± 0.0003 Å
• b: 9.6609 ± 0.0004 Å
• c: 14.7464 ± 0.0007 Å
• α: 90°
• β: 98.061 ± 0.004°
• γ: 90°
• Cell volume: 1087.47 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0497
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes