Information card for entry 1505690

Structure parameters

• Common name: [nbmim]Cl.H2O
• Chemical name: 1-butyronitrile-3-methylimidazolium chloride. H2O
• Formula: C8 H14 Cl N3 O
• Calculated formula: C8 H14 Cl N3 O
• SMILES: [Cl-].O.n1(c[n+](cc1)C)CCCC#N
• Title of publication: Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids.
• Authors of publication: Saha, Satyen; Hamaguchi, Hiro-o
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 6
• Pages of publication: 2777 - 2781
• a: 7.216 ± 0.001 Å
• b: 13.874 ± 0.002 Å
• c: 10.896 ± 0.002 Å
• α: 90°
• β: 99.055 ± 0.005°
• γ: 90°
• Cell volume: 1077.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No