Information card for entry 4346725

Structure parameters

• Formula: C7 H11 I3 N2
• Calculated formula: C7 H11 I3 N2
• SMILES: n1(c[n+](cc1)C=C)CC.I[I-]I
• Title of publication: Influence of Elemental Iodine on Imidazolium-Based Ionic Liquids: Solution and Solid-State Effects.
• Authors of publication: Fei, Zhaofu; Bobbink, Félix D; Păunescu, Emilia; Scopelliti, Rosario; Dyson, Paul J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 21
• Pages of publication: 10504 - 10512
• a: 7.3285 ± 0.0014 Å
• b: 9.604 ± 0.0013 Å
• c: 9.831 ± 0.004 Å
• α: 99.57 ± 0.02°
• β: 100.46 ± 0.02°
• γ: 98.957 ± 0.017°
• Cell volume: 658.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No