Information card for entry 4022238

Structure parameters

• Formula: C26 H22 N2 O8 S2
• Calculated formula: C26 H22 N2 O8 S2
• SMILES: S(=O)(=O)(Oc1ccc(OS(=O)(=O)c2ccc(NC(=O)C)cc2)c2c1cccc2)c1ccc(NC(=O)C)cc1
• Title of publication: Solid-State Molecular Folding and Supramolecular Structures of Triptycene-Derived Secondary Dicarboxamides
• Authors of publication: Jye-Shane Yang; Chia-Peng Liu; Bor-Ching Lin; Chih-Wei Tu; Gene-Hsiang Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 7343 - 7354
• a: 10.3083 ± 0.0002 Å
• b: 13.9659 ± 0.0002 Å
• c: 17.4765 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2516 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No