Information card for entry 2228521

Structure parameters

• Chemical name: Triethylammonium 3,4-dihydroxybenzoate
• Formula: C13 H21 N O4
• Calculated formula: C13 H21 N O4
• SMILES: CC[NH+](CC)CC.c1c(C(=O)[O-])ccc(c1O)O
• Title of publication: Triethylammonium 3,4-dihydroxybenzoate
• 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: o3092
• a: 12.4341 ± 0.0016 Å
• b: 13.7227 ± 0.0018 Å
• c: 16.15 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2755.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes