Information card for entry 2005549

Structure parameters

• Common name: diethyl 2,5-dihydroxyterephthalate
• Formula: C12 H14 O6
• Calculated formula: C12 H14 O6
• SMILES: CCOC(=O)c1cc(O)c(cc1O)C(=O)OCC
• Title of publication: Diethyl 2,5-Dihydroxyterephthalate at 200K
• Authors of publication: Näther, C.; Bock, H.; Seitz, W.; Nagel, N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2631 - 2633
• a: 16.68 ± 0.001 Å
• b: 8.886 ± 0.001 Å
• c: 8.054 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1193.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.1066
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No