Information card for entry 2229763

Structure parameters

• Common name: <i>N</i>-(2-Fluorobenzoyl)-<i>N</i>',<i>N</i>''-bis(4-methylphenyl)phosphoric triamide
• Chemical name: <i>N</i>-{bis[(4-methylphenyl)amino]phosphoryl}-2-fluorobenzamide
• Formula: C21 H21 F N3 O2 P
• Calculated formula: C21 H21 F N3 O2 P
• SMILES: P(=O)(NC(=O)c1c(F)cccc1)(Nc1ccc(cc1)C)Nc1ccc(cc1)C
• Title of publication: <i>N</i>-(2-Fluorobenzoyl)-<i>N</i>',<i>N</i>''-bis(4-methylphenyl)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: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o934
• a: 9.7697 ± 0.0009 Å
• b: 10.2197 ± 0.0009 Å
• c: 20.2404 ± 0.0018 Å
• α: 90°
• β: 96.605 ± 0.001°
• γ: 90°
• Cell volume: 2007.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1274
• 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