Information card for entry 4022385

Structure parameters

• Formula: C22 H26 Cl2 O8 S2
• Calculated formula: C22 H28 Cl2 O8 S2
• SMILES: [S+]12c3ccccc3[S+](c3ccccc13)[C@H]([C@H]2CCCC)CCCC.Cl(=O)(=O)(=O)[O-].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: 9.431 ± 0.003 Å
• b: 16.61 ± 0.005 Å
• c: 16.074 ± 0.004 Å
• α: 90°
• β: 92.771 ± 0.006°
• γ: 90°
• Cell volume: 2515 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1279
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No