Information card for entry 1507212

Structure parameters

• Common name: 1-(2-hydroxyethyl)pyrrolidin-1-ium 2-hydroxybenzoate
• Chemical name: 1-(2-hydroxyethyl)pyrrolidin-1-ium 2-hydroxybenzoate
• Formula: C13 H19 N O4
• Calculated formula: C13 H19 N O4
• SMILES: Oc1c(C(=O)[O-])cccc1.[NH+]1(CCO)CCCC1
• 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: 11.668 ± 0.002 Å
• b: 9.365 ± 0.001 Å
• c: 12.161 ± 0.002 Å
• α: 90°
• β: 107.29 ± 0.004°
• γ: 90°
• Cell volume: 1268.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No