Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7128449
Preview
| Coordinates | 7128449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CAÂ.DMPÂ.2H2O |
|---|---|
| Chemical name | (4-Oxo-4H-pyran-2,6-dicarboxylic acid)(2,6-dimethyl-4H-pyran-4-one)2H2O |
| Formula | C14 H16 O10 |
| Calculated formula | C14 H16 O10 |
| SMILES | O1C(=CC(=O)C=C1C(=O)O)C(=O)O.O1C(=CC(=O)C=C1C)C.O.O |
| 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 | 8.2125 ± 0.0017 Å |
| b | 9.891 ± 0.002 Å |
| c | 11.508 ± 0.003 Å |
| α | 64.766 ± 0.01° |
| β | 85.376 ± 0.008° |
| γ | 74.39 ± 0.01° |
| Cell volume | 813.8 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
7128449.cif |
| 266234 | 2021-06-08 | cif/ Adding structures of 7128449, 7128450, 7128451, 7128452 via cif-deposit CGI script. |
7128449.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.