Information card for entry 7204752

Structure parameters

• Chemical name: 1-(2-hydroxypropyl)-3-methylimidazolium tetraphenylborate
• Formula: C31 H33 B N2 O
• Calculated formula: C31 H33 B N2 O
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.n1(c[n+](cc1)C)CC(O)C
• Title of publication: New ionic liquids containing an appended hydroxyl functionality from the atom-efficient, one-pot reaction of 1-methylimidazole and acid with propylene oxide
• Authors of publication: Holbrey, John D.; Turner, Megan B.; Reichert, W. Matthew; Rogers, Robin D.
• Journal of publication: Green Chemistry
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 731
• a: 10.771 ± 0.003 Å
• b: 11.201 ± 0.003 Å
• c: 11.612 ± 0.004 Å
• α: 96.211 ± 0.005°
• β: 111.392 ± 0.005°
• γ: 94.957 ± 0.005°
• Cell volume: 1284.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No