Information card for entry 7240431

Structure parameters

• Formula: C22.79 H18.58 Cl1.58 N3 O5
• Calculated formula: C22.789 H18.578 Cl1.578 N3 O5
• Title of publication: Design, screening, and properties of novel solvates of azoxystrobin based on isomorphism
• Authors of publication: Shi, Zhi-Ping; Ren, Guo-Bin; Qi, Ming-Hui; Li, Zhong; Xu, Xiaoyong
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 12.408 ± 0.004 Å
• b: 7.7207 ± 0.0014 Å
• c: 24.595 ± 0.005 Å
• α: 90°
• β: 99.138 ± 0.016°
• γ: 90°
• Cell volume: 2326.3 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1181
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No