Information card for entry 2209744

Structure parameters

• Chemical name: Ethylammonium 2,4,5-tricarboxybenzoate
• Formula: C12 H13 N O8
• Calculated formula: C12 H13 N O8
• SMILES: [NH3+]CC.c1(c(cc(c(c1)C(=O)O)C(=O)O)C(=O)O)C(=O)[O-]
• Title of publication: Ethylammonium 2,4,5-tricarboxybenzoate
• Authors of publication: Ejsmont, Krzysztof; Zaleski, Jacek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3386 - o3388
• a: 7.4215 ± 0.0006 Å
• b: 9.5775 ± 0.0006 Å
• c: 9.7259 ± 0.0005 Å
• α: 94.83 ± 0.004°
• β: 94.467 ± 0.005°
• γ: 110.874 ± 0.006°
• Cell volume: 639.31 ± 0.08 ų
• Cell temperature: 102 ± 0.1 K
• Ambient diffraction temperature: 102 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes