Information card for entry 2311442

Structure parameters

• Common name: bis(2-pyridone) chloranilic acid
• Chemical name: Bis[pyridin-2(1<i>H</i>)-one] 2,5-dichloro-3,6-dihydroxy-1,4-bebzoquinone
• Formula: C16 H12 Cl2 N2 O6
• Calculated formula: C16 H12 Cl2 N2 O6
• SMILES: C1(=O)C(=C(O)C(=O)C(=C1O)Cl)Cl.O=c1cccc[nH]1.c1(cccc[nH]1)=O
• 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: 11.9402 ± 0.0007 Å
• b: 3.7005 ± 0.0002 Å
• c: 21.7919 ± 0.0013 Å
• α: 90°
• β: 121.278 ± 0.002°
• γ: 90°
• Cell volume: 822.92 ± 0.08 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No