Information card for entry 7708624

Structure parameters

• Formula: C17 H16 Fe O4 S
• Calculated formula: C17 H16 Fe O4 S
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([cH]5[cH]6[cH]7[cH]81)S(=O)(=O)Oc1ccc(cc1)OC
• 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: 16.7313 ± 0.0011 Å
• b: 7.4199 ± 0.0005 Å
• c: 12.4538 ± 0.0008 Å
• α: 90°
• β: 96.042 ± 0.003°
• γ: 90°
• Cell volume: 1537.48 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No