Information card for entry 2101567

Structure parameters

• Formula: C16 H24 Br2 O8
• Calculated formula: C16 H24 Br2 O8
• SMILES: CCOC(=O)c1c(Br)c(O)c(c(c1O)Br)C(=O)OCC.CCO.CCO
• 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: 8.002 ± 0.002 Å
• b: 8.232 ± 0.002 Å
• c: 8.966 ± 0.002 Å
• α: 116.82 ± 0.03°
• β: 96.1 ± 0.03°
• γ: 102.29 ± 0.03°
• Cell volume: 500.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1311
• Weighted residual factors for significantly intense reflections: 0.1257
• Goodness-of-fit parameter for all reflections: 1.097
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No