Information card for entry 2105754

Structure parameters

• Formula: C13 H14 Cl N5 O5 S2
• Calculated formula: C13 H14 Cl N5 O5 S2
• SMILES: NC(=O)c1cccnc1.Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N
• 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: 7.6531 ± 0.001 Å
• b: 13.2192 ± 0.0016 Å
• c: 16.148 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1633.7 ± 0.4 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: 0.0348
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes