Information card for entry 7119374

Structure parameters

• Chemical name: Octadecylammonium sulfamethoxazole DMSO solavte
• Formula: C32 H62 N4 O5 S3
• Calculated formula: C32 H62 N4 O5 S3
• SMILES: S(=O)([O-])(c1ccc(N)cc1)=Nc1noc(c1)C.CCCCCCCCCCCCCCCCCC[NH3+].S(=O)(C)C.S(=O)(C)C
• Title of publication: Pharmaceutical crystallization with nanocellulose organogels
• Authors of publication: Celia; Ruiz-Palomero; Stuart; R.; Kennedy; M.; Laura; Soriano; Christopher; D.; Jones; Miguel; Valcarcel; Jonathan; W.; Steed
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7782
• a: 5.7565 ± 0.0009 Å
• b: 10.7037 ± 0.0016 Å
• c: 31.057 ± 0.005 Å
• α: 87.126 ± 0.004°
• β: 85.544 ± 0.004°
• γ: 86.192 ± 0.004°
• Cell volume: 1901.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1754
• Residual factor for significantly intense reflections: 0.1334
• Weighted residual factors for significantly intense reflections: 0.3087
• Weighted residual factors for all reflections included in the refinement: 0.3284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No