Information card for entry 7050450

Structure parameters

• Common name: CTA/An
• Chemical name: cyclohexane-1,3cis,5cis-tricaboxylic acid‒acetonitrile(1/1)'
• Formula: C11 H15 N O6
• Calculated formula: C11 H15 N O6
• SMILES: C1(CC(CC(C1)C(=O)O)C(=O)O)C(=O)O.N#CC
• 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: 6.8309 ± 0.0005 Å
• b: 16.047 ± 0.0013 Å
• c: 22.8001 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2499.2 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No