Information card for entry 2020717

Structure parameters

• Chemical name: (<i>S</i>)-1-Phenylethylammonium <i>N</i>-[(<i>S</i>)-1-phenylethyl]phenylphosphonamidate
• Formula: C22 H27 N2 O2 P
• Calculated formula: C22 H27 N2 O2 P
• SMILES: P(=O)([O-])(N[C@@H](C)c1ccccc1)c1ccccc1.[NH3+][C@@H](C)c1ccccc1
• Title of publication: Extensive analysis of N—H···O hydrogen bonding in four classes of phosphorus compounds: a combined experimental and database study
• Authors of publication: Hamzehee, Farahnaz; Pourayoubi, Mehrdad; Nečas, Marek; Choquesillo-Lazarte, Duane
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• a: 5.3629 ± 0.0001 Å
• b: 13.726 ± 0.0003 Å
• c: 27.8653 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2051.2 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes