Information card for entry 2236622

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrabenzyl-<i>N</i>''-\ (2,6-difluorobenzoyl)phosphoric triamide
• Formula: C35 H32 F2 N3 O2 P
• Calculated formula: C35 H32 F2 N3 O2 P
• SMILES: P(=O)(NC(=O)c1c(F)cccc1F)(N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrabenzyl-<i>N</i>''-(2,6-difluorobenzoyl)phosphoric triamide
• Authors of publication: Raissi Shabari, Akbar; Pourayoubi, Mehrdad; Tarahhomi, Atekeh; Rheingold, Arnold L.; Golen, James A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3186
• a: 12.3079 ± 0.0007 Å
• b: 19.5089 ± 0.0012 Å
• c: 13.0131 ± 0.0006 Å
• α: 90°
• β: 105.43 ± 0.003°
• γ: 90°
• Cell volume: 3012 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes