Information card for entry 2017355

Structure parameters

• Chemical name: 6-Chloro-2,5-dihydroxypyridine 1,1,2,2-tetrachloroethane solvate
• 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: 27.4722 ± 0.0002 Å
• b: 27.4722 ± 0.0002 Å
• c: 7.0495 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5320.41 ± 0.09 ų
• Cell temperature: 293 ± 0.2 K
• Ambient diffraction temperature: 293 ± 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: 0.0805
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No