Information card for entry 2228475

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Di-<i>tert</i>-butyl-<i>N</i>''-(2,6- difluorobenzoyl)phosphoric triamide
• Formula: C15 H24 F2 N3 O2 P
• Calculated formula: C15 H24 F2 N3 O2 P
• SMILES: P(=O)(NC(=O)c1c(F)cccc1F)(NC(C)(C)C)NC(C)(C)C
• Title of publication: <i>N</i>,<i>N</i>'-Di-<i>tert</i>-butyl-<i>N</i>''-(2,6-difluorobenzoyl)phosphoric triamide
• Authors of publication: Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L.; Golen, James A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3159
• a: 9.8142 ± 0.0012 Å
• b: 10.2886 ± 0.0013 Å
• c: 10.6091 ± 0.0016 Å
• α: 117.171 ± 0.004°
• β: 98.636 ± 0.004°
• γ: 97.988 ± 0.003°
• Cell volume: 915.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes