Information card for entry 7218393

Structure parameters

• Formula: C14 H26 Cl2 N3 O2 P
• Calculated formula: C14 H26 Cl2 N3 O2 P
• SMILES: P(=O)(NC(=O)C(Cl)Cl)(N1CCC(CC1)C)N1CCC(CC1)C
• 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: 11.3283 ± 0.0003 Å
• b: 11.3283 ± 0.0003 Å
• c: 14.4747 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1857.54 ± 0.08 ų
• Cell temperature: 119.8 ± 0.6 K
• Ambient diffraction temperature: 119.8 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.0316
• Goodness-of-fit parameter for significantly intense reflections: 1.46
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No