Information card for entry 2229356

Structure parameters

• Chemical name: <i>N</i>-(2-Chloro-2,2-difluoroacetyl)-<i>N</i>',<i>N</i>''- diisopropylphosphoric triamide
• Formula: C8 H17 Cl F2 N3 O2 P
• Calculated formula: C8 H17 Cl F2 N3 O2 P
• SMILES: P(=O)(NC(=O)C(Cl)(F)F)(NC(C)C)NC(C)C
• Title of publication: <i>N</i>-(2-Chloro-2,2-difluoroacetyl)-<i>N</i>',<i>N</i>''-diisopropylphosphoric triamide
• Authors of publication: Pourayoubi, Mehrdad; Saneei, Anahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o665
• a: 8.1993 ± 0.0007 Å
• b: 9.6735 ± 0.0009 Å
• c: 9.8331 ± 0.0009 Å
• α: 99.784 ± 0.002°
• β: 105.999 ± 0.002°
• γ: 110.77 ± 0.002°
• Cell volume: 669.18 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes