Information card for entry 2235144

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis(4-methylphenyl)-<i>N</i>''-(2,2,2- trichloroacetyl)phosphoric triamide
• Formula: C16 H17 Cl3 N3 O2 P
• Calculated formula: C16 H17 Cl3 N3 O2 P
• SMILES: ClC(Cl)(Cl)C(=O)NP(=O)(Nc1ccc(cc1)C)Nc1ccc(cc1)C
• Title of publication: <i>N</i>,<i>N</i>'-Bis(4-methylphenyl)-<i>N</i>''-(2,2,2-trichloroacetyl)phosphoric triamide
• Authors of publication: Raissi Shabari, Akbar; Pourayoubi, Mehrdad; Fadaei, Hassan; Nečas, Marek; Babiak, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1813
• a: 17.5151 ± 0.0006 Å
• b: 10.8638 ± 0.0004 Å
• c: 9.8615 ± 0.0003 Å
• α: 90°
• β: 97.565 ± 0.003°
• γ: 90°
• Cell volume: 1860.12 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes