Information card for entry 2101566

Structure parameters

• Formula: C12 H12 Br2 O6
• Calculated formula: C12 H12 Br2 O6
• SMILES: Brc1c(O)c(c(Br)c(O)c1C(=O)OCC)C(=O)OCC
• Title of publication: Structural, kinetic and thermodynamic aspects of the conformational dimorphism of diethyl 3,6-dibromo-2,5-dihydroxyterephthalate
• Authors of publication: Näther, C.; Nagel, N.; Bock, H.; Seitz, W.; Havlas, Z.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 697 - 706
• a: 8.267 ± 0.001 Å
• b: 25.037 ± 0.004 Å
• c: 7.526 ± 0.001 Å
• α: 90°
• β: 113.44 ± 0.01°
• γ: 90°
• Cell volume: 1429.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0686
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.1353
• Weighted residual factors for significantly intense reflections: 0.1176
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No