Information card for entry 2311443

Structure parameters

• Common name: bis(3-hyroxypyridinium) chloranilate
• Chemical name: Bis(3-hyroxypyridinium) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate
• Formula: C16 H12 Cl2 N2 O6
• Calculated formula: C16 H12 Cl2 N2 O6
• SMILES: C1(=C([O-])C(=O)C(=C([O-])C1=O)Cl)Cl.c1c(ccc[nH+]1)O.Oc1c[nH+]ccc1
• Title of publication: Crystal structures of three hydrogen-bonded 1:2 compounds of chloranilic acid with 2-pyridone, 3-hy-droxy-pyridine and 4-hyroxypyridine.
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1546 - 1550
• a: 8.3659 ± 0.0006 Å
• b: 8.5492 ± 0.0006 Å
• c: 11.7087 ± 0.0008 Å
• α: 90°
• β: 106.968 ± 0.003°
• γ: 90°
• Cell volume: 800.97 ± 0.1 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No