Information card for entry 2018928

Structure parameters

• Chemical name: 1<i>H</i>-Imidazol-3-ium 1,4-dioxo-1,4-dihydronaphthalen-2-olate
• Formula: C13 H10 N2 O3
• Calculated formula: C13 H10 N2 O3
• SMILES: O=C1c2c(cccc2)C(=O)C(=C1)[O-].[nH]1cc[nH+]c1
• Title of publication: The structure of the 1<i>H</i>-imidazol-3-ium lawsonate salt aided by <i>ab initio</i> gas-phase calculations
• Authors of publication: Ribeiro, Marcos Antônio; Oliveira, Willian Xerxes Coelho; Stumpf, Humberto Osório; Pinheiro, Carlos Basílio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 403 - 406
• a: 4.7783 ± 0.0001 Å
• b: 10.7727 ± 0.0002 Å
• c: 22.9128 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1179.44 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes