Information card for entry 7216242

Structure parameters

• Common name: COCRYSTAL 5
• Formula: C22 H22 Cl N6 O5 S2
• Calculated formula: C22 H22 Cl N6 O5 S2
• 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: 7.5201 ± 0.0011 Å
• b: 18.295 ± 0.003 Å
• c: 17.782 ± 0.003 Å
• α: 90°
• β: 93.534 ± 0.009°
• γ: 90°
• Cell volume: 2441.8 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No