Information card for entry 2018305

Structure parameters

• Chemical name: (η^5^-Cyclopentadienyl)(η^6^-phenoxathiin 10,10-dioxide)iron(II) hexafluoridophosphate
• Formula: C17 H13 F6 Fe O3 P S
• Calculated formula: C17 H13 F6 Fe O3 P S
• SMILES: [Fe]123456789([cH]%10[cH]1[cH]2[cH]3[c]14[c]5%10S(=O)(=O)c2c(O1)cccc2)[cH]1[cH]6[cH]7[cH]8[cH]91.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: (η^5^-Cyclopentadienyl)(η^6^-phenoxathiin 10,10-dioxide)iron(II) hexafluoridophosphate and phenoxathiin 10,10-dioxide
• Authors of publication: Hendsbee, Arthur D.; Masuda, Jason D.; Piórko, Adam
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m351 - m354
• a: 10.059 ± 0.002 Å
• b: 13.618 ± 0.003 Å
• c: 13.544 ± 0.004 Å
• α: 90°
• β: 104.446 ± 0.002°
• γ: 90°
• Cell volume: 1796.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.284
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes