Information card for entry 2216063

Structure parameters

• Chemical name: N-Benzyl-2-propanaminium O-methyl trichloroacetamidophosphate
• Formula: C13 H20 Cl3 N2 O4 P
• Calculated formula: C13 H20 Cl3 N2 O4 P
• SMILES: P(=O)([O-])(OC)NC(=O)C(Cl)(Cl)Cl.[NH2+](Cc1ccccc1)C(C)C
• Title of publication: <i>N</i>-Benzyl-2-propanaminium <i>O</i>-methyl trichloroacetamidophosphate
• Authors of publication: Pourayoubi, Mehrdad; Sabbaghi, Fahimeh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4366 - o4366
• a: 9.569 ± 0.0007 Å
• b: 9.7554 ± 0.0007 Å
• c: 10.5083 ± 0.0007 Å
• α: 78.757 ± 0.001°
• β: 73.902 ± 0.001°
• γ: 83.115 ± 0.002°
• Cell volume: 922.14 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes