Information card for entry 7050451

Structure parameters

• Common name: CTA/oPh/2MeOH
• Chemical name: cyclohexane-1,3cis,5cis-tricaboxylic acid‒ 1,10-phenathroline‒methonal(1/1/2)'
• Formula: C23 H28 N2 O8
• Calculated formula: C23 H28 N2 O8
• SMILES: O=C(O)C1CC(CC(C1)C(=O)O)C(=O)O.n1cccc2c1c1ncccc1cc2.OC.OC
• 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: 8.8501 ± 0.0005 Å
• b: 11.0316 ± 0.0008 Å
• c: 11.8635 ± 0.0007 Å
• α: 90.185 ± 0.003°
• β: 95.174 ± 0.004°
• γ: 92.475 ± 0.004°
• Cell volume: 1152.42 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No