Information card for entry 4022237

Structure parameters

• Formula: C46 H40 N2 O10 S2
• Calculated formula: C46 H36 N2 O10 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: 10.4916 ± 0.0001 Å
• b: 14.0868 ± 0.0001 Å
• c: 14.9639 ± 0.0002 Å
• α: 85.767 ± 0.001°
• β: 81.101 ± 0.001°
• γ: 70.938 ± 0.001°
• Cell volume: 2064.49 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections: 0.1972
• Weighted residual factors for significantly intense reflections: 0.1879
• Goodness-of-fit parameter for all reflections: 1.081
• Goodness-of-fit parameter for significantly intense reflections: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No