Information card for entry 4516335

Structure parameters

• Common name: 1-ethyl-2,3-dimethylimidazolium bromide
• Formula: C7 H13 Br N2
• Calculated formula: C7 H13 Br N2
• SMILES: [Br-].n1(c([n+](C)cc1)C)CC
• Title of publication: On the Colossal and Highly Anisotropic Thermal Expansion Exhibited by Imidazolium Salts
• Authors of publication: de Pedro, I.; García-Saiz, A.; Dupont, J.; Migowski, P.; Vallcorba, O.; Junquera, J.; Rius, J.; Rodríguez Fernández, J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5207
• a: 8.35615 ± 0.00005 Å
• b: 17.03644 ± 0.00011 Å
• c: 6.87656 ± 0.00005 Å
• α: 90°
• β: 104.287 ± 0.0004°
• γ: 90°
• Cell volume: 948.664 ± 0.011 ų
• Cell temperature: 350 K
• Ambient diffraction temperature: 350 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor R(I) for significantly intense reflections: 0.055
• Goodness-of-fit parameter for all reflections: 5.347
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.95336 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No