Information card for entry 2228624

Structure parameters

• Chemical name: Triethylammonium 3,4-dihydroxybenzoate monohydrate
• Formula: C13 H23 N O5
• Calculated formula: C13 H23 N O5
• SMILES: c1c(ccc(c1O)O)C(=O)[O-].[NH+](CC)(CC)CC.O
• Title of publication: Triethylammonium 3,4-dihydroxybenzoate monohydrate
• Authors of publication: Zhu, Li-Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3179
• a: 10.7163 ± 0.0016 Å
• b: 11.5973 ± 0.0017 Å
• c: 11.769 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1462.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes