Information card for entry 7157137

Structure parameters

• Formula: C13 H16 Br F Fe Si
• Calculated formula: C13 H16 Br F Fe Si
• Title of publication: From ferrocene to fluorine-containing penta-substituted derivatives and all points in-between; or, how to increase the available chemical space.
• Authors of publication: Tazi, Mehdi; Erb, William; Roisnel, Thierry; Dorcet, Vincent; Mongin, Florence; Low, Paul J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 42
• Pages of publication: 9352 - 9359
• a: 17.276 ± 0.004 Å
• b: 6.8553 ± 0.0017 Å
• c: 12.095 ± 0.003 Å
• α: 90°
• β: 100.988 ± 0.008°
• γ: 90°
• Cell volume: 1406.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No