Information card for entry 4510841

Structure parameters

• Formula: C15 H23 N10 O8.5 S4
• Calculated formula: C15 H23 N10 O8.5 S4
• SMILES: NC(=O)c1c(N)cccc1.s1c(S(=O)(=O)N)nnc1NC(=O)C.s1c(S(=O)(=O)N)nnc1NC(=O)C.O.O
• Title of publication: Modification of the Supramolecular Hydrogen-Bonding Patterns of Acetazolamide in the Presence of Different Cocrystal Formers: 3:1, 2:1, 1:1, and 1:2 Cocrystals from Screening with the Structural Isomers of Hydroxybenzoic Acids, Aminobenzoic Acids, Hydroxybenzamides, Aminobenzamides, Nicotinic Acids, Nicotinamides, and 2,3-Dihydroxybenzoic Acids
• Authors of publication: Arenas-García, Jenniffer I.; Herrera-Ruiz, Dea; Mondragón-Vásquez, Karina; Morales-Rojas, Hugo; Höpfl, Herbert
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 811 - 824
• a: 11.2462 ± 0.0017 Å
• b: 26.971 ± 0.004 Å
• c: 17.23 ± 0.003 Å
• α: 90°
• β: 103.151 ± 0.002°
• γ: 90°
• Cell volume: 5089.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4502906
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No