Information card for entry 2018216

Structure parameters

• Common name: 2,5-diethoxyterephthalic acid
• Chemical name: 2,5-diethoxyterephthalic acid
• Formula: C12 H14 O6
• Calculated formula: C12 H14 O6
• SMILES: CCOc1cc(C(=O)O)c(cc1C(=O)O)OCC
• Title of publication: Little change but great effect: varying supramolecular interactions in 2,5-dimethoxyterephthalic acid and 2,5-diethoxyterephthalic acid
• Authors of publication: Böhle, Tony; Eissmann, Frank; Seichter, Wilhelm; Weber, Edwin; Mertens, Florian O. R. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o350 - o353
• a: 3.9796 ± 0.0002 Å
• b: 15.7498 ± 0.0007 Å
• c: 9.3833 ± 0.0004 Å
• α: 90°
• β: 98.829 ± 0.001°
• γ: 90°
• Cell volume: 581.16 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes