Information card for entry 4022232

Structure parameters

• Formula: C34 H26 O6 S2
• Calculated formula: C34 H26 O6 S2
• SMILES: S(=O)(=O)(Oc1c2c(c(OS(=O)(=O)c3ccc(C)cc3)cc1)C1c3c(C2c2ccccc12)cccc3)c1ccc(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: 10.6461 ± 0.0002 Å
• b: 11.2207 ± 0.0002 Å
• c: 13.3772 ± 0.0002 Å
• α: 91.152 ± 0.001°
• β: 112.831 ± 0.001°
• γ: 95.824 ± 0.001°
• Cell volume: 1462.11 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.1082
• Goodness-of-fit parameter for all reflections: 1.096
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No