Information card for entry 7050453

Structure parameters

• Common name: CTA/HMTA
• Chemical name: cyclohexane-1,3cis,5cis-tricaboxylic acid‒ hexamethylenetetramine(1/1)
• Formula: C15 H24 N4 O6
• Calculated formula: C15 H24 N4 O6
• SMILES: O=C(O)[C@H]1C[C@H](CC(C1)C(=O)[O-])C(=O)O.N12C[NH+]3CN(C1)CN(C2)C3
• 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: 10.9547 ± 0.0004 Å
• b: 14.4867 ± 0.0006 Å
• c: 10.4289 ± 0.0004 Å
• α: 90°
• β: 93.987 ± 0.002°
• γ: 90°
• Cell volume: 1651.03 ± 0.11 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: 0.0603
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No