Information card for entry 4513019

Structure parameters

• Formula: C36 H32 N6 O6 S2
• Calculated formula: C36 H32 N6 O6 S2
• SMILES: c1ccccc1C(=O)Nc1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2c(cccc2)NC(=O)c2ccccc2)ccc1.CC#N.CC#N
• 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: 25.1534 ± 0.0017 Å
• b: 7.0022 ± 0.0005 Å
• c: 20.3283 ± 0.0017 Å
• α: 90°
• β: 106.073 ± 0.003°
• γ: 90°
• Cell volume: 3440.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No