Information card for entry 2228006

Structure parameters

• Chemical name: Diethyl(hydroxy)ammonium 3-carboxybenzoate
• Formula: C12 H17 N O5
• Calculated formula: C12 H17 N O5
• SMILES: O=C(c1cc(ccc1)C(=O)O)[O-].O[NH+](CC)CC
• Title of publication: Diethyl(hydroxy)ammonium 3-carboxybenzoate
• Authors of publication: Guo, Yun; Wang, Cong; Chen, Hai-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2328
• a: 9.535 ± 0.007 Å
• b: 11.937 ± 0.009 Å
• c: 11.66 ± 0.009 Å
• α: 90°
• β: 96.959 ± 0.015°
• γ: 90°
• Cell volume: 1317.4 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0922
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes