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Information card for entry 7213123
Preview
Coordinates | 7213123.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H32 O6 |
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Calculated formula | C23 H23 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 | 18.3529 ± 0.0012 Å |
b | 6.4184 ± 0.0005 Å |
c | 19.1454 ± 0.0013 Å |
α | 90° |
β | 93.695 ± 0.003° |
γ | 90° |
Cell volume | 2250.6 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1682 |
Residual factor for significantly intense reflections | 0.0783 |
Weighted residual factors for all reflections | 0.3331 |
Weighted residual factors for significantly intense reflections | 0.1995 |
Goodness-of-fit parameter for all reflections | 1.182 |
Goodness-of-fit parameter for significantly intense reflections | 1.214 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7213123.html
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Users of the data should acknowledge the original authors of the
structural data.