Information card for entry 2230086

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N'</i>-dimethyl-<i>N</i>''- (4-nitrobenzoyl)phosphoric triamide
• Formula: C23 H25 N4 O4 P
• Calculated formula: C23 H25 N4 O4 P
• SMILES: P(=O)(N(Cc1ccccc1)C)(N(C)Cc1ccccc1)NC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(4-nitrobenzoyl)phosphoric triamide
• Authors of publication: Pourayoubi, Mehrdad; Rostami Chaijan, Mahnaz; Torre-Fernández, Laura; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1031
• a: 8.3526 ± 0.0005 Å
• b: 11.815 ± 0.0005 Å
• c: 12.2668 ± 0.0004 Å
• α: 77.184 ± 0.003°
• β: 81.289 ± 0.004°
• γ: 71.928 ± 0.004°
• Cell volume: 1117.7 ± 0.09 ų
• Cell temperature: 296.9 ± 0.2 K
• Ambient diffraction temperature: 296.9 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes