Information card for entry 4023201

Structure parameters

• Formula: C15 H18 O5 S2
• Calculated formula: C15 H18 O5 S2
• SMILES: S1(=O)(=O)C=C2[C@H]3[C@@H]1[C@@H]1S(=O)(=O)[C@H]3C(=C1)C(C(=O)C2(C)C)(C)C.S1(=O)(=O)C=C2[C@@H]3[C@H]1[C@H]1S(=O)(=O)[C@@H]3C(=C1)C(C(=O)C2(C)C)(C)C
• 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: 8.707 ± 0.0007 Å
• b: 26.568 ± 0.002 Å
• c: 7.4528 ± 0.0006 Å
• α: 90°
• β: 116.506 ± 0.001°
• γ: 90°
• Cell volume: 1542.8 ± 0.2 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: 0.0249
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0679
• 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