Information card for entry 2018306

Structure parameters

• Common name: Phenoxathiin 10,10-dioxide
• Chemical name: Phenoxathiin 10,10-dioxide
• Formula: C12 H8 O3 S
• Calculated formula: C12 H8 O3 S
• SMILES: c1cccc2c1S(=O)(=O)c1c(O2)cccc1
• 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: 7.2067 ± 0.001 Å
• b: 7.9568 ± 0.0011 Å
• c: 8.936 ± 0.0013 Å
• α: 102.475 ± 0.001°
• β: 95.493 ± 0.002°
• γ: 93.399 ± 0.002°
• Cell volume: 496.33 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes