Information card for entry 2007499

Structure parameters

• Common name: Kemp's acid-acrylonitrile
• Chemical name: (1α,3α,5α)-1,3,5-trimethyl-1,3,5-cyclohexanetricarboxylic acid-acetonitrile
• Formula: C14 H21 N O6
• Calculated formula: C14 H21 N O6
• SMILES: OC(=O)C1(C)CC(C)(CC(C1)(C)C(=O)O)C(=O)O.CC#N
• Title of publication: (1α,3α,5α)-1,3,5-Trimethyl-1,3,5-cyclohexanetricarboxylic Acid Acetonitrile Solvate
• Authors of publication: Hirose, Takuji; Baldwin, Bruce W.; Wang, Zhen-He; Kennard, Colin H. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1143 - 1144
• a: 8.972 ± 0.001 Å
• b: 8.972 ± 0.001 Å
• c: 34.15 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2380.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No