Information card for entry 7708622

Structure parameters

• Formula: C13 H17 F Fe O2 S Si
• Calculated formula: C13 H17 F Fe O2 S Si
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([Si](C)(C)C)[c]7(S(=O)(=O)F)[cH]6[cH]51
• Title of publication: The chemistry of ferrocenesulfonyl fluoride revealed
• Authors of publication: Erb, William; Roisnel, Thierry
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 9.0861 ± 0.0005 Å
• b: 13.3795 ± 0.0006 Å
• c: 12.8394 ± 0.0007 Å
• α: 90°
• β: 110.418 ± 0.002°
• γ: 90°
• Cell volume: 1462.79 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No