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Information card for entry 2101565
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Coordinates | 2101565.cif |
---|---|
Original IUCr paper | HTML |
Formula | C12 H12 Br2 O6 |
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Calculated formula | C12 H12 Br2 O6 |
SMILES | CCOC(=O)c1c(Br)c(O)c(c(c1O)Br)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 | 9.622 ± 0.001 Å |
b | 7.853 ± 0.001 Å |
c | 19.103 ± 0.003 Å |
α | 90° |
β | 93.11 ± 0.01° |
γ | 90° |
Cell volume | 1441.3 ± 0.3 Å3 |
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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0718 |
Residual factor for significantly intense reflections | 0.049 |
Weighted residual factors for all reflections | 0.1543 |
Weighted residual factors for significantly intense reflections | 0.1391 |
Goodness-of-fit parameter for all reflections | 1.081 |
Goodness-of-fit parameter for significantly intense reflections | 1.144 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2101565.html
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Users of the data should acknowledge the original authors of the
structural data.