Information card for entry 2105753

Structure parameters

• Formula: C13 H13 Cl N4 O6 S2
• Calculated formula: C13 H13 Cl N4 O6 S2
• SMILES: S(=O)(=O)(c1cc2S(=O)(=O)NCNc2cc1Cl)N.[O-]C(=O)c1ccc[nH+]c1
• Title of publication: Tuning solubility and stability of hydrochlorothiazide co-crystals
• Authors of publication: Sanphui, Palash; Rajput, Lalit
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 81 - 90
• a: 7.368 ± 0.002 Å
• b: 13.121 ± 0.004 Å
• c: 16.247 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No