Information card for entry 7245302

Structure parameters

• Formula: C12 H12 N4 O5 S
• Calculated formula: C12 H12 N4 O5 S
• Title of publication: Profoundly improved photostability of dimetronidazole by cocrystallization
• Authors of publication: Hao, Xinghui; Li, Jinhui; Wang, Chenguang; Zhao, Xinghua; He, Xin; Sun, Changquan Calvin
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.8068 ± 0.0001 Å
• b: 7.989 ± 0.0002 Å
• c: 25.3855 ± 0.0004 Å
• α: 90°
• β: 96.693 ± 0.002°
• γ: 90°
• Cell volume: 1371.04 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No