Information card for entry 7708618

Structure parameters

• Formula: C10 H9 F Fe O2 S
• Calculated formula: C10 H9 F Fe O2 S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81S(=O)(=O)F
• 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: 7.6335 ± 0.0006 Å
• b: 10.0261 ± 0.001 Å
• c: 13.087 ± 0.0011 Å
• α: 90°
• β: 97.978 ± 0.004°
• γ: 90°
• Cell volume: 991.91 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No