Information card for entry 2018385

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-bis(2-chlorobenzyl)-<i>N</i>''-(2,2,2- trifluoroacetyl)phosphoric triamide
• Formula: C16 H15 Cl2 F3 N3 O2 P
• Calculated formula: C16 H15 Cl2 F3 N3 O2 P
• SMILES: Clc1c(CNP(=O)(NCc2c(Cl)cccc2)NC(=O)C(F)(F)F)cccc1
• Title of publication: The double H-atom acceptability of the P=O group in new <i>X</i>P(O)(NHCH~2~C~6~H~4~-2-Cl)~2~ phosphoramidates [<i>X</i> = C~6~H~5~O‒ and CF~3~C(O)NH‒]: a database analysis of compounds having a P(O)(NH<i>R</i>) group
• Authors of publication: Pourayoubi, Mehrdad; Nečas, Marek; Negari, Monireh
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o51 - o56
• a: 4.886 ± 0.0008 Å
• b: 12.192 ± 0.002 Å
• c: 15.838 ± 0.003 Å
• α: 103.714 ± 0.017°
• β: 94.636 ± 0.015°
• γ: 96.099 ± 0.015°
• Cell volume: 905.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes