Information card for entry 7210614

Structure parameters

• Formula: C18 H23 N3 O3 S
• Calculated formula: C18 H23 N3 O3 S
• SMILES: c1(ccc(cc1)N)S(=O)(=O)c1ccc(cc1)N.C1(=O)CCCCCN1
• Title of publication: An insight into dapsone co-crystals: sulfones as participants in supramolecular interactions
• Authors of publication: Martins, Inês; Martins, Marta; Fernandes, Auguste; André, Vânia; Duarte, M. Teresa
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 8173
• a: 8.27 ± 0.0006 Å
• b: 37.058 ± 0.003 Å
• c: 5.9595 ± 0.0004 Å
• α: 90°
• β: 99.089 ± 0.004°
• γ: 90°
• Cell volume: 1803.5 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1363
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No