Information card for entry 1505087

Structure parameters

• Formula: C6 H11 I N2 O
• Calculated formula: C6 H11 I N2 O
• SMILES: [I-].n1(c[n+](cc1)COC)C
• Title of publication: Revisiting ether-derivatized imidazolium-based ionic liquids.
• Authors of publication: Fei, Zhaofu; Ang, Wee Han; Zhao, Dongbin; Scopelliti, Rosario; Zvereva, Elena E.; Katsyuba, Sergey A.; Dyson, Paul J.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 34
• Pages of publication: 10095 - 10108
• a: 8.3743 ± 0.0006 Å
• b: 12.0821 ± 0.0008 Å
• c: 9.6014 ± 0.0008 Å
• α: 90°
• β: 104.59 ± 0.007°
• γ: 90°
• Cell volume: 940.13 ± 0.12 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.0276
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No