Information card for entry 4022236

Structure parameters

• Formula: C42 H38 N2 O10 S2
• Calculated formula: C42 H38 N2 O10 S2
• SMILES: S(=O)(=O)(Oc1c2c(c(OS(=O)(=O)c3ccc(NC(=O)C)cc3)c3c1cccc3)C1c3c(C2c2c1cccc2)cccc3)c1ccc(NC(=O)C)cc1.CO.CO
• 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: 23.1491 ± 0.0002 Å
• b: 8.7724 ± 0.0001 Å
• c: 18.7677 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3811.22 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections: 0.1216
• Weighted residual factors for significantly intense reflections: 0.1154
• Goodness-of-fit parameter for all reflections: 1.152
• Goodness-of-fit parameter for significantly intense reflections: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No