Information card for entry 2219939

Structure parameters

• Chemical name: 1-(4-Bromophenyl)ferrocene
• Formula: C16 H13 Br Fe
• Calculated formula: C16 H13 Br Fe
• SMILES: Brc1ccc([c]23[Fe]456789%10([cH]%11[cH]7[cH]6[cH]5[cH]4%11)[cH]2[cH]8[cH]9[cH]3%10)cc1
• Title of publication: 1-(4-Bromophenyl)ferrocene
• Authors of publication: Nyamori, Vincent O.; Bala, Muhammad D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m1376
• a: 16.4991 ± 0.0003 Å
• b: 9.9578 ± 0.0002 Å
• c: 7.9269 ± 0.0001 Å
• α: 90°
• β: 97.084 ± 0.001°
• γ: 90°
• Cell volume: 1292.41 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes