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Information card for entry 7213125
Preview
Coordinates | 7213125.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H26 O6 |
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Calculated formula | C20 H26 O6 |
SMILES | O=C([C@]1(C[C@](CC(C1)(C(=O)OCCc1ccccc1)C)(C(=O)O)C)C)O.O=C([C@@]1(C[C@@](CC(C1)(C(=O)OCCc1ccccc1)C)(C(=O)O)C)C)O |
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 | 12.3657 ± 0.0007 Å |
b | 13.0496 ± 0.0005 Å |
c | 13.4977 ± 0.0007 Å |
α | 61.992 ± 0.003° |
β | 76.774 ± 0.002° |
γ | 88.767 ± 0.003° |
Cell volume | 1862.61 ± 0.17 Å3 |
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 | 0.0551 |
Residual factor for significantly intense reflections | 0.0456 |
Weighted residual factors for all reflections | 0.1299 |
Weighted residual factors for significantly intense reflections | 0.1183 |
Goodness-of-fit parameter for all reflections | 0.917 |
Goodness-of-fit parameter for significantly intense reflections | 0.918 |
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/7213125.html
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Users of the data should acknowledge the original authors of the
structural data.