Information card for entry 7218389

Structure parameters

• Formula: C12 H20 N3 O P
• Calculated formula: C12 H20 N3 O P
• 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: 9.3055 ± 0.0003 Å
• b: 10.8856 ± 0.0003 Å
• c: 12.9523 ± 0.0004 Å
• α: 90°
• β: 93.386 ± 0.002°
• γ: 90°
• Cell volume: 1309.73 ± 0.07 ų
• Cell temperature: 120 ± 0.14 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections included in the refinement: 0.0391
• Goodness-of-fit parameter for significantly intense reflections: 2.31
• Goodness-of-fit parameter for all reflections included in the refinement: 2.19
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No