Information card for entry 2241022

Structure parameters

• Common name: Fenbuconazole
• Chemical name: (<i>RS</i>)-4-(4-Chlorophenyl)-2-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-ylmethyl)butyronitrile
• Formula: C19 H17 Cl N4
• Calculated formula: C19 H17 Cl N4
• SMILES: Clc1ccc(cc1)CCC(c1ccccc1)(C#N)Cn1ncnc1
• Title of publication: Crystal structure of fenbuconazole
• Authors of publication: Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o680 - o681
• a: 12.4606 ± 0.0003 Å
• b: 6.7404 ± 0.0002 Å
• c: 20.5394 ± 0.0005 Å
• α: 90°
• β: 95.455 ± 0.002°
• γ: 90°
• Cell volume: 1717.28 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes