Information card for entry 7218391

Structure parameters

• Formula: C20 H22 N3 O P
• Calculated formula: C20 H22 N3 O P
• SMILES: P(=O)(Nc1ccccc1)(NCc1ccccc1)NCc1ccccc1
• Title of publication: Database analysis of hydrogen bond patterns in phosphoric triamides completed with seven new compounds: a crystallographic and15N NMR study
• Authors of publication: Pourayoubi, Mehrdad; Toghraee, Maryam; Zhu, Jianfeng; Dušek, Michal; Bereciartua, Pablo J.; Eigner, Václav
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 10870
• a: 36.2225 ± 0.0016 Å
• b: 36.2225 ± 0.0016 Å
• c: 5.4306 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7125.3 ± 0.5 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :1
• Hall space group symbol: I 4bw -1bw
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for significantly intense reflections: 1.9
• Goodness-of-fit parameter for all reflections included in the refinement: 1.73
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No