Information card for entry 4504845

Structure parameters

• Chemical name: 'cocrystal of 1-methyl-3-n-butyl imidazolium bromide with paraphenilendiamine
• Formula: C14 H23 Br N4
• Calculated formula: C14 H23 Br N4
• SMILES: [Br-].n1(c[n+](cc1)C)CCCC.Nc1ccc(N)cc1
• Title of publication: Cocrystal of an Ionic Liquid with Organic Molecules as a Mimic of Ionic Liquid Solution
• Authors of publication: Golovanov, Denis G.; Lyssenko, Konstantin A.; Antipin, Mikhail Yu.; Vygodskii, Yakov S.; Lozinskaya, Elena I.; Shaplov, Alexander S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 337
• a: 8.956 ± 0.003 Å
• b: 15.313 ± 0.005 Å
• c: 11.66 ± 0.004 Å
• α: 90°
• β: 94.62 ± 0.02°
• γ: 90°
• Cell volume: 1593.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No