Information card for entry 4022230

Structure parameters

• Formula: C36 H28 N2 O8 S2
• Calculated formula: C36 H28 N2 O8 S2
• SMILES: S(=O)(=O)(Oc1ccc(OS(=O)(=O)c2ccc(NC(=O)C)cc2)c2c1C1c3ccccc3C2c2ccccc12)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: 12.8237 ± 0.0001 Å
• b: 18.9157 ± 0.0001 Å
• c: 13.8409 ± 0.0002 Å
• α: 90°
• β: 102.649 ± 0.001°
• γ: 90°
• Cell volume: 3275.89 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.1226
• Weighted residual factors for significantly intense reflections: 0.1136
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No