Information card for entry 7213124

Structure parameters

• Formula: C23 H32 O6
• Calculated formula: C23 H29.75 O6
• Title of publication: Conformation of cis,trans-1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid derivatives: crystal structures and semiempirical molecular orbital calculations
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Baldwin, Bruce W.; Aoki, Yoshio; Hirose, Takuji
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 10
• Pages of publication: 2077
• a: 12.6745 ± 0.0007 Å
• b: 18.0319 ± 0.0011 Å
• c: 19.994 ± 0.0011 Å
• α: 84.929 ± 0.003°
• β: 72.592 ± 0.003°
• γ: 89.799 ± 0.003°
• Cell volume: 4341.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections: 0.3113
• Weighted residual factors for significantly intense reflections: 0.259
• Goodness-of-fit parameter for all reflections: 1.091
• Goodness-of-fit parameter for significantly intense reflections: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No