Information card for entry 2224460

Structure parameters

• Chemical name: 3-Hydroxypyridinium hydrogen chloranilate monohydrate
• Formula: C11 H9 Cl2 N O6
• Calculated formula: C11 H9 Cl2 N O6
• SMILES: ClC1C(=O)C(=C(Cl)C(=O)C=1[O-])O.Oc1c[nH+]ccc1.O
• Title of publication: 3-Hydroxypyridinium hydrogen chloranilate monohydrate
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3060
• a: 7.4893 ± 0.0013 Å
• b: 9.665 ± 0.0017 Å
• c: 9.9305 ± 0.0017 Å
• α: 88.129 ± 0.005°
• β: 68.404 ± 0.006°
• γ: 67.98 ± 0.004°
• Cell volume: 614.95 ± 0.19 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes