Information card for entry 4022391

Structure parameters

• Formula: C17 H17 Cl O4 S2
• Calculated formula: C17 H17 Cl O4 S2
• SMILES: [S+]1(c2ccccc2Sc2ccccc12)C(=C(C)C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Adducts of Phenoxathiin and Thianthrene Cation Radicals with Alkenes and Cycloalkenes
• Authors of publication: Henry J. Shine; Bingjun Zhao; Ding-Quan Qian; John N. Marx; Ilse Y. Guzmán-Jiménez; John H. Thurston; T. Ould-Ely; Kenton H. Whitmire
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 8910 - 8917
• a: 8.781 ± 0.002 Å
• b: 10.434 ± 0.002 Å
• c: 19.438 ± 0.005 Å
• α: 90°
• β: 98.524 ± 0.005°
• γ: 90°
• Cell volume: 1761.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1625
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.77
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No