Information card for entry 2018168

Structure parameters

• Chemical name: <i>N</i>-(2-chloro-2,2-difluoroacetyl)-<i>N</i>',<i>N</i>''-bis(4- methylphenyl)phosphoric triamide
• Formula: C16 H17 Cl F2 N3 O2 P
• Calculated formula: C16 H17 Cl F2 N3 O2 P
• SMILES: ClC(F)(F)C(=O)NP(=O)(Nc1ccc(cc1)C)Nc1ccc(cc1)C
• Title of publication: Different cyclic motifs in phosphoric triamides containing a C(O)NHP(O)(NH)~2~ skeleton and an <i>R</i>~2~^2^(10) graph set in three new compounds: a database analysis of hydrogen-bond strengths based on motifs
• Authors of publication: Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Saneei, Anahid; Rheingold, Arnold L.; Golen, James A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o265 - o272
• a: 21.164 ± 0.005 Å
• b: 5.0011 ± 0.0012 Å
• c: 33.635 ± 0.008 Å
• α: 90°
• β: 95.149 ± 0.005°
• γ: 90°
• Cell volume: 3545.7 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1388
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No