Information card for entry 7120417

Structure parameters

• Chemical name: 1-ethyl-3-methylimdazolium acetate 3,5-diaminotriazole
• Formula: C10 H19 N7 O2
• Calculated formula: C10 H19 N7 O2
• SMILES: [nH]1nc(nc1N)N.n1(c[n+](cc1)CC)C.CC(=O)[O-]
• 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: 5.0454 ± 0.0006 Å
• b: 14.2329 ± 0.0018 Å
• c: 18.305 ± 0.003 Å
• α: 90°
• β: 91.205 ± 0.004°
• γ: 90°
• Cell volume: 1314.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No