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Information card for entry 7128452
Preview
| Coordinates | 7128452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CAÂ.THF |
|---|---|
| Chemical name | (4-Oxo-4H-pyran-2,6-dicarboxylic acid)solvate |
| Formula | C11 H12 O7 |
| Calculated formula | C11 H12 O7 |
| SMILES | O1C(=CC(=O)C=C1C(=O)O)C(=O)O.O1CCCC1 |
| Title of publication | Cubane-forming cyclic dienes that exhibit orthogonal reactivities in the solid state. |
| Authors of publication | Li, Changan; Sinnwell, Michael A.; Swenson, Dale C.; MacGillivray, Leonard R. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 55 |
| Pages of publication | 6725 - 6727 |
| a | 9.6261 ± 0.001 Å |
| b | 11.4586 ± 0.0011 Å |
| c | 11.0733 ± 0.0011 Å |
| α | 90° |
| β | 111.621 ± 0.005° |
| γ | 90° |
| Cell volume | 1135.5 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.15 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268508 (current) | 2021-09-06 | cif/ Updating files of 7128449, 7128450, 7128451, 7128452 Original log message: Adding full bibliography for 7128449--7128452.cif. |
7128452.cif |
| 266234 | 2021-06-08 | cif/ Adding structures of 7128449, 7128450, 7128451, 7128452 via cif-deposit CGI script. |
7128452.cif |
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Users of the data should acknowledge the original authors of the
structural data.