Information card for entry 7217348

Structure parameters

• Common name: COCRYSTAL 6
• Formula: C19 H20 Cl N5 O4 S2
• Calculated formula: C19 H20 Cl N5 O4 S2
• SMILES: Clc1c(S(=O)(=O)N)cc2S(=O)(=O)NCNc2c1.n1ccc(cc1)CCc1ccncc1
• Title of publication: Structural and physicochemical aspects of hydrochlorothiazide co-crystals
• Authors of publication: Wang, Jian-Rong; Ye, Chanjuan; Mei, Xuefeng
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 30
• Pages of publication: 6996
• a: 10.676 ± 0.002 Å
• b: 23.734 ± 0.005 Å
• c: 8.556 ± 0.0016 Å
• α: 90°
• β: 95.786 ± 0.008°
• γ: 90°
• Cell volume: 2156.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1882
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216243
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No