Information card for entry 2240122

Structure parameters

• Chemical name: 1-({2-[2-Chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1<i>H</i>-1,2,4-triazole
• Formula: C19 H17 Cl2 N3 O3
• Calculated formula: C19 H17 Cl2 N3 O3
• Title of publication: Crystal structure of difenoconazole
• Authors of publication: Cho, Seonghwa; Kang, Gihaeng; Lee, Sangjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1173
• a: 25.6913 ± 0.0013 Å
• b: 10.022 ± 0.0004 Å
• c: 14.6417 ± 0.0006 Å
• α: 90°
• β: 93.439 ± 0.004°
• γ: 90°
• Cell volume: 3763.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes