Information card for entry 7708619

Structure parameters

• Formula: C21 H15 F2 Fe N O2 S
• Calculated formula: C21 H15 F2 Fe N O2 S
• 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: 13.8079 ± 0.0007 Å
• b: 13.8079 Å
• c: 36.167 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6895.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No