Information card for entry 2018619

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrabenzyl-<i>N</i>''-(3,5- difluorobenzoyl)phosphoric triamide
• Formula: C35 H32 F2 N3 O2 P
• Calculated formula: C35 H32 F2 N3 O2 P
• SMILES: P(=O)(NC(=O)c1cc(F)cc(F)c1)(N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: Three new [<i>X</i>C(O)NH]P(O)[N(CH~2~C~6~H~5~)~2~]~2~ phosphoric triamides (<i>X</i> = CClF~2~, 3-F-C~6~H~4~ and 3,5-F~2~-C~6~H~3~): a database analysis of tertiary N-atom geometry in compounds with a C(O)NHP(O)[N]~2~ core
• Authors of publication: Pourayoubi, Mehrdad; Jasinski, Jerry P.; Shoghpour Bayraq, Samad; Eshghi, Hossein; Keeley, Amanda C.; Bruno, Giuseppe; Amiri Rudbari, Hadi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o399 - o404
• a: 11.9526 ± 0.0011 Å
• b: 12.2897 ± 0.001 Å
• c: 12.7463 ± 0.0012 Å
• α: 102.074 ± 0.007°
• β: 104.462 ± 0.008°
• γ: 118.262 ± 0.009°
• Cell volume: 1474.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes