Information card for entry 2020716

Structure parameters

• Chemical name: Diphenylphosphinic 1-methylpropylamide
• Formula: C16 H20 N O P
• Calculated formula: C16 H20 N O P
• SMILES: P(=O)(NC(C)CC)(c1ccccc1)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: 18.7952 ± 0.0003 Å
• b: 18.7952 ± 0.0003 Å
• c: 8.5279 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3012.56 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes