Information card for entry 2017398

Structure parameters

• Common name: bromoferrocene
• Chemical name: 1-bromoferrocene
• Formula: C10 H9 Br Fe
• Calculated formula: C10 H9 Br Fe
• SMILES: [Fe]12345678([c]9(Br)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Monohalogenated ferrocenes C~5~H~5~FeC~5~H~4~<i>X</i> (<i>X</i> = Cl, Br and I) and a second polymorph of C~5~H~5~FeC~5~H~4~I
• Authors of publication: Romanov, Alexander S.; Mulroy, Joseph M.; Khrustalev, Victor N.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m426 - m430
• a: 7.5222 ± 0.0014 Å
• b: 11.613 ± 0.002 Å
• c: 20.44 ± 0.004 Å
• α: 90°
• β: 90.05 ± 0.003°
• γ: 90°
• Cell volume: 1785.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes