Information card for entry 2018002

Structure parameters

• Chemical name: cyclopropylammonium benzoate‒benzoic acid (1/1)
• Formula: C17 H19 N O4
• Calculated formula: C17 H19 N O4
• SMILES: c1(ccccc1)C(=O)[O-].c1(ccccc1)C(=O)O.C1(CC1)[NH3+]
• Title of publication: Six two- and three-component ammonium carboxylate salt structures with a ladder-type hydrogen-bonding motif, three incorporating neutral carboxylic acid molecules
• Authors of publication: Lemmerer, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o92 - o99
• a: 15.3307 ± 0.001 Å
• b: 6.3703 ± 0.0003 Å
• c: 17.9989 ± 0.0011 Å
• α: 90°
• β: 114.199 ± 0.002°
• γ: 90°
• Cell volume: 1603.33 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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 significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes