Information card for entry 7120419

Structure parameters

• Chemical name: 1-ethyl-3-methylimdazolium 2-methyl-4(5)-nitroimidazolate.2(2-methyl-4(5)-nitroimidazole)
• Formula: C18 H25 N11 O6
• Calculated formula: C18 H25 N11 O6
• SMILES: n1(c[n+](cc1)C)CC.n1c([nH]cc1N(=O)=O)C.[n-]1c(ncc1N(=O)=O)C.n1c([nH]cc1N(=O)=O)C
• Title of publication: Formation of Ionic Co-Crystals of Amphoteric Azoles Directed by the Ionic Liquid Co-Former 1-Ethyl-3-Methylimidazolium Acetate
• Authors of publication: Titi, Hatem M.; Kelley, Steven Paul; Easton, Max; Emerson, Stephen D.; Rogers, Robin D.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.8397 ± 0.0005 Å
• b: 8.9624 ± 0.0006 Å
• c: 9.2212 ± 0.0007 Å
• α: 116.269 ± 0.002°
• β: 98.816 ± 0.003°
• γ: 93.667 ± 0.002°
• Cell volume: 567.74 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• 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: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No