Information card for entry 4022231

Structure parameters

• Formula: C43.5 H36 N2 O8.5 S2
• Calculated formula: C43.5 H36 N2 O8.5 S2
• 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: 12.0157 ± 0.0003 Å
• b: 19.0749 ± 0.0002 Å
• c: 17.5159 ± 0.0004 Å
• α: 90°
• β: 103.137 ± 0.001°
• γ: 90°
• Cell volume: 3909.55 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1525
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for all reflections: 0.2072
• Weighted residual factors for significantly intense reflections: 0.183
• Goodness-of-fit parameter for all reflections: 1.12
• Goodness-of-fit parameter for significantly intense reflections: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No