Information card for entry 4513020

Structure parameters

• Formula: C32 H26 N4 O6 S2
• Calculated formula: C32 H26 N4 O6 S2
• SMILES: c1ccccc1C(=O)Nc1ccccc1NS(=O)(=O)c1cccc(c1)S(=O)(=O)Nc1ccccc1NC(=O)c1ccccc1
• Title of publication: Effect of a Rigid Sulfonamide Bond on Molecular Folding: A Case Study
• Authors of publication: Suhonen, Aku; Morgan, Ian S.; Nauha, Elisa; Helttunen, Kaisa; Tuononen, Heikki M.; Nissinen, Maija
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2602
• a: 16.3178 ± 0.0006 Å
• b: 22.6663 ± 0.0011 Å
• c: 11.7012 ± 0.0008 Å
• α: 90°
• β: 94.529 ± 0.002°
• γ: 90°
• Cell volume: 4314.3 ± 0.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.1211
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.2113
• Weighted residual factors for all reflections included in the refinement: 0.2572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0259
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No