Information card for entry 4022380

Structure parameters

• Formula: C29 H24 Cl1.97 O9.89 S2
• Calculated formula: C29 H24 Cl1.982 O9.928 S2
• 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: 16.803 ± 0.003 Å
• b: 13.651 ± 0.003 Å
• c: 12.88 ± 0.003 Å
• α: 90°
• β: 105.57 ± 0.03°
• γ: 90°
• Cell volume: 2846 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No