Information card for entry 7218388

Structure parameters

• Formula: C10 H16 N3 O P
• Calculated formula: C10 H16 N3 O P
• SMILES: P1(=O)(NCCCN1)Nc1cccc(C)c1
• 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: 8.9605 ± 0.0002 Å
• b: 10.9173 ± 0.0003 Å
• c: 12.2318 ± 0.0003 Å
• α: 90°
• β: 102.135 ± 0.002°
• γ: 90°
• Cell volume: 1169.83 ± 0.05 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: 0.0452
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for significantly intense reflections: 2.33
• Goodness-of-fit parameter for all reflections included in the refinement: 2.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No