Information card for entry 4088030

Structure parameters

• Formula: C16 H14 Fe O2 S
• Calculated formula: C16 H14 Fe O2 S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)S(=O)(=O)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: The Unusual Redox Properties of Fluoroferrocenes Revealed through a Comprehensive Study of the Haloferrocenes
• Authors of publication: Inkpen, Michael S.; Du, Shuoren; Hildebrand, Mariana; White, Andrew J. P.; Harrison, Nicholas M.; Albrecht, Tim; Long, Nicholas J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 5461
• a: 12.7625 ± 0.0002 Å
• b: 10.8996 ± 0.0002 Å
• c: 19.5864 ± 0.0006 Å
• α: 90°
• β: 90.0276 ± 0.0019°
• γ: 90°
• Cell volume: 2724.59 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0336
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No