Information card for entry 2205889

Structure parameters

• Chemical name: Diisopropyl {(4-methylbenzothiazol-2-ylamino)[4-(trifluoromethyl)phenyl]methyl}phosphonate
• Formula: C22 H26 F3 N2 O3 P S
• Calculated formula: C22 H26 F3 N2 O3 P S
• Title of publication: Diisopropyl {(4-methylbenzothiazol-2-ylamino)[4-(trifluoromethyl)phenyl]methyl}phosphonate
• Authors of publication: Song, Yang; Baoan, Song; Guoping, Zhang; Linhong, Jin; Deyu, Hu; Wei, Xue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1662 - o1664
• a: 13.819 ± 0.002 Å
• b: 21.354 ± 0.003 Å
• c: 21.991 ± 0.003 Å
• α: 90°
• β: 128.931 ± 0.006°
• γ: 90°
• Cell volume: 5048.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.2144
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes