Information card for entry 2229235

Structure parameters

• Common name: <i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-Tetrakis(2- methylphenyl)oxybis(phosphonic diamide)
• Chemical name: <i>N</i>-{[bis(2-methylanilino)phosphoryloxy](2- methylanilino)phosphoryl]}-2-methylaniline
• Formula: C28 H32 N4 O3 P2
• Calculated formula: C28 H32 N4 O3 P2
• SMILES: P(=O)(Nc1c(cccc1)C)(Nc1c(C)cccc1)OP(=O)(Nc1c(C)cccc1)Nc1ccccc1C
• Title of publication: <i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-Tetrakis(2-methylphenyl)oxybis(phosphonic diamide): a redetermination at 150K with Mo <i>K</i>α radiation
• Authors of publication: Pourayoubi, Mehrdad; Padělková, Zdeňka; Rostami Chaijan, Mahnaz; Růžička, Aleš
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o450 - o451
• a: 14.2621 ± 0.0006 Å
• b: 15.7029 ± 0.0011 Å
• c: 13.8401 ± 0.0008 Å
• α: 90°
• β: 118.915 ± 0.004°
• γ: 90°
• Cell volume: 2713.2 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes