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Information card for entry 2017353
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Coordinates | 2017353.cif |
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Original IUCr paper | HTML |
Chemical name | 6-Chloro-2,5-dihydroxypyridine 1,1,2,2-tetrachloroethane solvate |
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Formula | C5.25 H4.25 Cl1.5 N O2 |
Calculated formula | C5 H4 Cl N O2 |
SMILES | Oc1ccc(c(n1)Cl)O |
Title of publication | Channel-forming solvates of 6-chloro-2,5-dihydroxypyridine and its solvent-free tautomer 6-chloro-5-hydroxy-2-pyridone |
Authors of publication | Parkin, Sean R.; Behrman, Edward J. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 10 |
Pages of publication | o529 - o533 |
a | 27.2426 ± 0.001 Å |
b | 27.2426 ± 0.001 Å |
c | 6.9534 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5160.5 ± 0.3 Å3 |
Cell temperature | 90 ± 0.2 K |
Ambient diffraction temperature | 90 ± 0.2 K |
Number of distinct elements | 5 |
Space group number | 88 |
Hermann-Mauguin space group symbol | I 41/a :2 |
Hall space group symbol | -I 4ad |
Residual factor for all reflections | 0.037 |
Residual factor for significantly intense reflections | 0.035 |
Weighted residual factors for significantly intense reflections | 0.0919 |
Weighted residual factors for all reflections included in the refinement | 0.093 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2017353.html
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