Information card for entry 2017133

Structure parameters

• Common name: 3-carbamoylpyridinium hydrogen chloranilate
• Chemical name: 3-carbamoylpyridinium 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dienolate
• Formula: C12 H8 Cl2 N2 O5
• Calculated formula: C12 H8 Cl2 N2 O5
• SMILES: ClC1=C(O)C(=O)C(Cl)=C([O-])C1=O.O=C(N)c1c[nH+]ccc1
• Title of publication: Hydrogen-bonded structures of the isomeric 2-, 3- and 4-carbamoylpyridinium hydrogen chloranilates
• Authors of publication: Gotoh, Kazuma; Nagoshi, Hirokazu; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o273 - o277
• a: 9.9861 ± 0.0005 Å
• b: 6.1438 ± 0.0003 Å
• c: 11.6027 ± 0.0005 Å
• α: 90°
• β: 114.858 ± 0.0016°
• γ: 90°
• Cell volume: 645.9 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes