Information card for entry 2209476

Structure parameters

• Chemical name: 3,4-Dimethoxyphenylethylammonium chloride dihydrate
• Formula: C10 H20 Cl N O4
• Calculated formula: C10 H20 Cl N O4
• SMILES: [Cl-].O(c1c(OC)cc(cc1)CC[NH3+])C.O.O
• Title of publication: Redetermination of 3,4-dimethoxyphenylethylammonium chloride dihydrate
• Authors of publication: Shi, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2807 - o2808
• a: 11.565 ± 0.002 Å
• b: 13.76 ± 0.003 Å
• c: 8.3165 ± 0.0016 Å
• α: 90°
• β: 94.955 ± 0.004°
• γ: 90°
• Cell volume: 1318.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes