Information card for entry 7050452

Structure parameters

• Common name: CTA/APY
• Chemical name: cyclohexane-1,3cis,5cis-tricaboxylic acid‒ 2-aminopyrimidine (1/1)
• Formula: C13 H17 N3 O6
• Calculated formula: C13 H17 N3 O6
• SMILES: [O-]C(=O)C1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)O.n1c([nH+]ccc1)N
• Title of publication: Supramolecular architectures of cyclohexane-1, 3cis, 5cis-tricarboxylic acid in acid∶base complexes
• Authors of publication: Shan, Ning; Bond, Andrew D.; Jones, William
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 365
• a: 5.625 ± 0.0002 Å
• b: 23.8851 ± 0.0018 Å
• c: 11.2217 ± 0.0009 Å
• α: 90°
• β: 100.109 ± 0.005°
• γ: 90°
• Cell volume: 1484.27 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No