Information card for entry 2241734

Structure parameters

• Chemical name: 2-Ethyl-4-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1<i>H</i>-imidazol-3-ium
• Formula: C10 H10 N2 O3
• Calculated formula: C10 H10 N2 O3
• SMILES: O=C1C(=n2c([nH]c(c2)C)CC)C(=O)C1=O
• Title of publication: Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1<i>H</i>-imidazol-3-ium
• Authors of publication: Korkmaz, Ufuk; Bulut, Iclal; Bulut, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 998 - 1001
• a: 4.794 ± 0.0004 Å
• b: 14.412 ± 0.0009 Å
• c: 14.536 ± 0.0009 Å
• α: 90°
• β: 93.848 ± 0.006°
• γ: 90°
• Cell volume: 1002.04 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1642
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes