Information card for entry 2232387

Structure parameters

• Chemical name: <i>N</i>-(3-Fluorobenzoyl)-<i>N</i>',<i>N</i>''-bis(4-methylphenyl)phosphoric triamide
• Formula: C21 H21 F N3 O2 P
• Calculated formula: C21 H21 F N3 O2 P
• SMILES: P(=O)(NC(=O)c1cc(F)ccc1)(Nc1ccc(C)cc1)Nc1ccc(cc1)C
• Title of publication: <i>N</i>-(3-Fluorobenzoyl)-<i>N</i>',<i>N</i>''-bis(4-methylphenyl)phosphoric triamide
• Authors of publication: Pourayoubi, Mehrdad; Shoghpour, Samad; Bruno, Giuseppe; Amiri Rudbari, Hadi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3034
• a: 10.2132 ± 0.0005 Å
• b: 9.8588 ± 0.0004 Å
• c: 20.2711 ± 0.0009 Å
• α: 90°
• β: 93.621 ± 0.002°
• γ: 90°
• Cell volume: 2037.02 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes