Information card for entry 1507211

Structure parameters

• Common name: heptan-2-ammonium 2,5-dihydroxybenzoate
• Chemical name: heptan-2-ammonium 2,5-dihydroxybenzoate
• Formula: C14 H23 N O4
• Calculated formula: C14 H23 N O4
• SMILES: [O-]C(=O)c1c(O)ccc(O)c1.[NH3+]C(CCCCC)C
• 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: 10.165 ± 0.001 Å
• b: 12.302 ± 0.001 Å
• c: 11.254 ± 0.001 Å
• α: 90°
• β: 97.111 ± 0.007°
• γ: 90°
• Cell volume: 1396.5 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2183
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No