Information card for entry 7217349

Structure parameters

• Common name: HCTEN
• Formula: C31 H32 Cl N7 O4 S2
• Calculated formula: C31 H28 Cl N7 O4 S2
• SMILES: Clc1c(S(=O)(=O)N)cc2S(=O)(=O)NCNc2c1.n1ccc(/C=C/c2ccncc2)cc1.n1ccc(cc1)/C=C/c1ccncc1
• 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: 11.2718 ± 0.0014 Å
• b: 26.189 ± 0.003 Å
• c: 21.16 ± 0.003 Å
• α: 90°
• β: 93.349 ± 0.009°
• γ: 90°
• Cell volume: 6235.7 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2088
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216244
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No