Information card for entry 2017416

Structure parameters

• Chemical name: dimethylammonium 2-{4-[1-(4-carboxymethoxyphenyl)-1-methylethyl]phenoxy}acetate
• Formula: C21 H27 N O6
• Calculated formula: C21 H27 N O6
• SMILES: [O-]C(=O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(=O)O)cc1.[NH2+](C)C
• Title of publication: 1:1 Adducts of 2,2'-[isopropylidenebis(<i>p</i>-phenyleneoxy)]diacetic acid with dimethylammonium and 4,4'-bipyridine
• Authors of publication: Zheng, Ze-Bao; Zhao, Xue; Li, Ji-Kun; Han, Yin-Feng; Ji, Ning-Ning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o569 - o573
• a: 6.9028 ± 0.0014 Å
• b: 27.756 ± 0.006 Å
• c: 12.624 ± 0.004 Å
• α: 90°
• β: 120.21 ± 0.02°
• γ: 90°
• Cell volume: 2090.2 ± 1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes