Information card for entry 2018003

Structure parameters

• Chemical name: bis(cyclopropylammonium) <i>ea</i>-<i>cis</i>-cyclohexane-1,4-dicarboxylate‒ <i>ee</i>-<i>trans</i>-cyclohexane-1,4-dicarboxylic acid (1/1)
• Formula: C22 H38 N2 O8
• Calculated formula: C22 H38 N2 O8
• SMILES: C1(CCC(CC1)C(=O)[O-])C(=O)[O-].C1(CCC(CC1)C(=O)O)C(=O)O.C1(CC1)[NH3+].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: 10.2478 ± 0.0004 Å
• b: 9.6134 ± 0.0004 Å
• c: 23.8354 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2348.17 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes