Information card for entry 2232945

Structure parameters

• Chemical name: Tetraethylammonium 2-[bis(4-hydroxyphenyl)methyl]benzoate
• Formula: C28 H35 N O4
• Calculated formula: C28 H35 N O4
• SMILES: Oc1ccc(C(c2ccc(O)cc2)c2ccccc2C(=O)[O-])cc1.[N+](CC)(CC)(CC)CC
• Title of publication: Tetraethylammonium 2-[bis(4-hydroxyphenyl)methyl]benzoate
• Authors of publication: Li, Xiaofei; Tong, Yan; Quah, Ching Kheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3148
• a: 9.559 ± 0.002 Å
• b: 10.406 ± 0.002 Å
• c: 14.087 ± 0.003 Å
• α: 83.39 ± 0.003°
• β: 78.711 ± 0.003°
• γ: 63.463 ± 0.003°
• Cell volume: 1228.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0702
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes