Information card for entry 1507210

Structure parameters

• Common name: 1-(2-hydroxyethyl)pyrrolidin-1-ium benzoate
• Chemical name: 1-(2-hydroxyethyl)pyrrolidin-1-ium benzoate
• Formula: C13 H19 N O3
• Calculated formula: C13 H19 N O3
• SMILES: [O-]C(=O)c1ccccc1.OCC[NH+]1CCCC1
• Title of publication: Protic pharmaceutical ionic liquids and solids: Aspects of protonics
• Authors of publication: Stoimenovski, Jelena; Dean, Pamela M.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R.
• Journal of publication: Faraday Discussions
• Year of publication: 2012
• Journal volume: 154
• Pages of publication: 335
• a: 19.76 ± 0.004 Å
• b: 11.178 ± 0.002 Å
• c: 11.485 ± 0.002 Å
• α: 90°
• β: 95.28 ± 0.01°
• γ: 90°
• Cell volume: 2526 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No