Information card for entry 2239682

Structure parameters

• Common name: Diafenthiuron
• Chemical name: 1-<i>tert</i>-Butyl-3-(2,6-diisopropyl-4-phenoxyphenyl)thiourea
• Formula: C23 H32 N2 O S
• Calculated formula: C23 H32 N2 O S
• Title of publication: Diafenthiuron: 1-<i>tert</i>-butyl-3-(2,6-diisopropyl-4-phenoxyphenyl)thiourea
• Authors of publication: Jeon, Youngeun; Kang, Gihaeng; Cho, Seonghwa; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o807
• a: 12.8656 ± 0.0002 Å
• b: 17.9807 ± 0.0003 Å
• c: 10.1671 ± 0.0002 Å
• α: 90°
• β: 102.655 ± 0.001°
• γ: 90°
• Cell volume: 2294.84 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes