Information card for entry 8103293

Structure parameters

• Common name: triethylamine benzoate salt
• Formula: C13 H21 N O4
• Calculated formula: C13 H21 N O4
• SMILES: C(=O)(c1cc(cc(c1)O)O)[O-].C(C)[NH+](CC)CC
• Title of publication: Crystal structure of triethylammonium 3,5-dihydroxybenzoate, [C6H16N][C7H5O4]
• Authors of publication: Mijit Alimjan; Jin-Ling Li; Zi-Wei Gao; Xiao-Li Ding
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 1
• Pages of publication: 39
• a: 13.9041 ± 0.0016 Å
• b: 14.221 ± 0.002 Å
• c: 14.6213 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2891.1 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0851
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No