Information card for entry 7157130

Structure parameters

• Formula: C16 H12 F Fe I S
• Calculated formula: C16 H12 F Fe I S
• 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: 7.2 ± 0.0007 Å
• b: 10.0755 ± 0.0011 Å
• c: 11.5617 ± 0.0011 Å
• α: 64.721 ± 0.003°
• β: 78.205 ± 0.003°
• γ: 84.196 ± 0.004°
• Cell volume: 742.31 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No