Information card for entry 2219847

Structure parameters

• Chemical name: 1,2-Diazinium hydrogen chloranilate
• Formula: C10 H6 Cl2 N2 O4
• Calculated formula: C10 H6 Cl2 N2 O4
• SMILES: [O-]C1=C(Cl)C(=O)C(=C(Cl)C1=O)O.c1cc[nH+]nc1
• Title of publication: 1,2-Diazinium hydrogen chloranilate
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2095
• a: 25.6849 ± 0.001 Å
• b: 7.0516 ± 0.0002 Å
• c: 18.1388 ± 0.0006 Å
• α: 90°
• β: 97.5822 ± 0.0013°
• γ: 90°
• Cell volume: 3256.57 ± 0.19 ų
• Cell temperature: 173 ± 1 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: 0.038
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes