Information card for entry 2021852

Structure parameters

• Chemical name: Diphenyl (dibenzylamido)phosphate
• Formula: C26 H24 N O3 P
• Calculated formula: C26 H24 N O3 P
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: Conformational flexibility in amidophosphoesters: a CSD analysis completed with two new crystal structures of (C~6~H~5~O)~2~P(O)<i>X</i> [<i>X</i>~= NHC~7~H~13~ and N(CH~2~C~6~H~5~)~2~]
• Authors of publication: Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Abdul Salam, Abdul Ajees; Nečas, Marek; van der Lee, Arie; Chithran, Akshara; Damodaran, Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 104 - 116
• a: 8.3404 ± 0.0003 Å
• b: 9.5349 ± 0.0005 Å
• c: 14.9677 ± 0.0007 Å
• α: 76.28 ± 0.004°
• β: 75.778 ± 0.004°
• γ: 72.055 ± 0.004°
• Cell volume: 1080.73 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes