Information card for entry 7218392

Structure parameters

• Formula: C10 H22 Cl2 N3 O2 P Sn0
• Calculated formula: C10 H22 Cl2 N3 O2 P
• SMILES: ClC(Cl)C(=O)NP(=O)(NC(C)(C)C)NC(C)(C)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: 9.4194 ± 0.0002 Å
• b: 9.5502 ± 0.0002 Å
• c: 10.1063 ± 0.0003 Å
• α: 106.381 ± 0.002°
• β: 91.21 ± 0.002°
• γ: 115.19 ± 0.002°
• Cell volume: 778.78 ± 0.04 ų
• Cell temperature: 119.8 ± 0.3 K
• Ambient diffraction temperature: 119.8 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for significantly intense reflections: 1.48
• Goodness-of-fit parameter for all reflections included in the refinement: 1.41
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No