Information card for entry 2229038

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis(2-chlorobenzyl)-<i>N</i>''-(dichloroacetyl)phosphoric triamide
• Formula: C16 H16 Cl4 N3 O2 P
• Calculated formula: C16 H16 Cl4 N3 O2 P
• SMILES: P(=O)(NCc1c(Cl)cccc1)(NC(=O)C(Cl)Cl)NCc1c(Cl)cccc1
• Title of publication: <i>N</i>,<i>N</i>'-Bis(2-chlorobenzyl)-<i>N</i>''-(dichloroacetyl)phosphoric triamide
• Authors of publication: Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o333
• a: 9.901 ± 0.001 Å
• b: 10.179 ± 0.001 Å
• c: 12.013 ± 0.002 Å
• α: 90.403 ± 0.005°
• β: 112.851 ± 0.006°
• γ: 114.084 ± 0.006°
• Cell volume: 998.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes