Information card for entry 2236095

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Dimethyl-<i>N</i>',<i>N</i>''-bis(2-methylphenyl)phosphoric triamide monohydrate
• Formula: C16 H24 N3 O2 P
• Calculated formula: C16 H24 N3 O2 P
• SMILES: P(=O)(Nc1c(cccc1)C)(N(C)C)Nc1ccccc1C.O
• Title of publication: <i>N</i>,<i>N</i>-Dimethyl-<i>N</i>',<i>N</i>''-bis(2-methylphenyl)phosphoric triamide monohydrate
• Authors of publication: Eslami, Farnaz; Pourayoubi, Mehrdad; Yousefi, Mohammad; Rheingold, Arnold L.; Golen, James A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2650
• a: 10.7058 ± 0.0016 Å
• b: 7.2541 ± 0.0011 Å
• c: 22.091 ± 0.003 Å
• α: 90°
• β: 90.971 ± 0.002°
• γ: 90°
• Cell volume: 1715.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes