Information card for entry 7216241

Structure parameters

• Common name: COCRYSTAL 1
• Formula: C12 H13 Cl N6 O5 S2
• Calculated formula: C12 H13 Cl N6 O5 S2
• SMILES: Clc1c(S(=O)(=O)N)cc2S(=O)(=O)NCNc2c1.O=C(c1nccnc1)N
• 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: 7.673 ± 0.006 Å
• b: 13.318 ± 0.011 Å
• c: 16.25 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1661 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.112
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No