Information card for entry 7222050

Structure parameters

• Chemical name: 1-butyl-2,3-methylimidazolium chloride
• Formula: C9 H17 Cl N2
• Calculated formula: C9 H17 Cl N2
• SMILES: [Cl-].n1(c([n+](cc1)C)C)CCCC
• Title of publication: Invariom approach as a new tool in electron density studies of ionic liquids: a model case of 1-butyl-2,3-dimethylimidazolium chloride BDMIM[Cl]
• Authors of publication: Nelyubina, Yu. V.; Korlyukov, A. A.; Lyssenko, K. A.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 92
• Pages of publication: 75360
• a: 8.3168 ± 0.0001 Å
• b: 11.6769 ± 0.0002 Å
• c: 10.7135 ± 0.0002 Å
• α: 90°
• β: 90.696 ± 0.001°
• γ: 90°
• Cell volume: 1040.36 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No