Information card for entry 2228379

Structure parameters

• Common name: Triethylammonium hydrogen chloranilate
• Chemical name: Triethylammonium 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate
• Formula: C12 H17 Cl2 N O4
• Calculated formula: C12 H17 Cl2 N O4
• SMILES: ClC1=C(O)C(=O)C(Cl)=C([O-])C1=O.[NH+](CC)(CC)CC
• Title of publication: Triethylammonium hydrogen chloranilate
• Authors of publication: Gotoh, Kazuma; Maruyama, Shinpei; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3255
• a: 7.6404 ± 0.0005 Å
• b: 9.5352 ± 0.0003 Å
• c: 11.2976 ± 0.0005 Å
• α: 99.9621 ± 0.0015°
• β: 108.732 ± 0.003°
• γ: 106.536 ± 0.003°
• Cell volume: 714.84 ± 0.07 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: 0.0407
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes