Information card for entry 4023200

Structure parameters

• Formula: C15 H18 O3 S2
• Calculated formula: C15 H18 O3 S2
• SMILES: S1(=O)(=O)C=C(C=C1)C(C)(C)C(=O)C(C)(C)c1cscc1
• Title of publication: Unexpected Solid-State Photochemistry of an α-Thiophenyl-α'-Thiophenyl-S,S-dioxo-Substituted Ketone
• Authors of publication: Marino J. E. Resendiz; Jennifer Taing; Saeed I. Khan; Miguel A. García-Garibay
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 638 - 643
• a: 8.1368 ± 0.0009 Å
• b: 15.1887 ± 0.0017 Å
• c: 12.7747 ± 0.0014 Å
• α: 90°
• β: 103.075 ± 0.002°
• γ: 90°
• Cell volume: 1537.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No