Information card for entry 7239880

Structure parameters

• Formula: C12 H15 N3 O6
• Calculated formula: C12 H15 N3 O6
• Title of publication: Color tuning of an active pharmaceutical ingredient through cocrystallization: a case study of a metronidazole‒pyrogallol cocrystal
• Authors of publication: Zheng, Kang; Gao, Sijia; Chen, Meishan; Li, Ao; Wu, Weiwei; Qian, Shaosong; Pang, Qiuxiang
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 1404 - 1413
• a: 7.3992 ± 0.0018 Å
• b: 23.598 ± 0.006 Å
• c: 7.8738 ± 0.0019 Å
• α: 90°
• β: 101.882 ± 0.008°
• γ: 90°
• Cell volume: 1345.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No