Information card for entry 2213349

Structure parameters

• Chemical name: 11-Bromo-1-ferrocenylundecan-1-one
• Formula: C21 H29 Br Fe O
• Calculated formula: C21 H29 Br Fe O
• SMILES: BrCCCCCCCCCCC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• Title of publication: 11-Bromo-1-ferrocenylundecan-1-one
• Authors of publication: McAdam, C. John; Robinson, Brian H.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1362 - m1362
• a: 5.6027 ± 0.0002 Å
• b: 9.8858 ± 0.0004 Å
• c: 35.0048 ± 0.0015 Å
• α: 90°
• β: 92.576 ± 0.002°
• γ: 90°
• Cell volume: 1936.86 ± 0.13 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes