Information card for entry 7111035

Structure parameters

• Common name: Kemp's triacid: 8-aminoquinoline (2:1)
• Chemical name: bis(cis-cis-1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid) (8-aminoquinoline)
• Formula: C33 H44 N2 O12
• Calculated formula: C16.5 H21.5 N O6
• Title of publication: Molecular recognition involving Kemp’s triacid: selectivity towards the 8-substituted quinoline system as seen in the cocrystalline adducts with 8-aminoquinoline and 8-hydroxyquinoline
• Authors of publication: Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 23
• Pages of publication: 2349
• a: 8.3968 ± 0.0009 Å
• b: 8.7615 ± 0.0008 Å
• c: 12.3337 ± 0.0009 Å
• α: 76.161 ± 0.006°
• β: 74.331 ± 0.008°
• γ: 70.17 ± 0.01°
• Cell volume: 810.87 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No