Information card for entry 4346724

Structure parameters

• Formula: C6 H11 I3 N2
• Calculated formula: C6 H11 I3 N2
• SMILES: n1(c[n+](cc1)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: 7.7818 ± 0.0008 Å
• b: 9.6471 ± 0.0006 Å
• c: 9.7496 ± 0.0008 Å
• α: 117.253 ± 0.004°
• β: 91.954 ± 0.007°
• γ: 107.325 ± 0.006°
• Cell volume: 608.49 ± 0.1 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: 0.0239
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No