Information card for entry 7708621

Structure parameters

• Formula: C15 H11 F Fe I N O2 S
• Calculated formula: C15 H11 F Fe I N O2 S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1(I)[cH]5[cH]6[c]7([c]81S(=O)(=O)F)c1cccnc1
• 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: 15.0556 ± 0.0016 Å
• b: 6.8264 ± 0.0007 Å
• c: 15.1425 ± 0.0014 Å
• α: 90°
• β: 92.999 ± 0.004°
• γ: 90°
• Cell volume: 1554.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No