Information card for entry 2212522

Structure parameters

• Chemical name: 2-Methylpropan-2-aminium O-methyl {1-[(2,4-dichlorophenoxy)acetoxy]ethyl}phosphonate acetone solvate
• Formula: C18 H30 Cl2 N O7 P
• Calculated formula: C18 H30 Cl2 N O7 P
• SMILES: Clc1cc(Cl)ccc1OCC(=O)OC(P(=O)([O-])OC)C.[NH3+]C(C)(C)C.O=C(C)C
• Title of publication: 2-Methylpropan-2-aminium <i>O</i>-methyl {1-[(2,4-dichlorophenoxy)acetoxy]ethyl}phosphonate acetone solvate
• Authors of publication: Peng, Hao; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1180 - o1181
• a: 21.1519 ± 0.0014 Å
• b: 9.8097 ± 0.0007 Å
• c: 11.7381 ± 0.0008 Å
• α: 90°
• β: 97.915 ± 0.001°
• γ: 90°
• Cell volume: 2412.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes