Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7223717
Preview
| Coordinates | 7223717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Naphthalaldehydic acid cyclised isomer 15. |
|---|---|
| Formula | C12 H8 O3 |
| Calculated formula | C12 H8 O3 |
| SMILES | O=C1OC(O)c2cccc3cccc1c23 |
| Title of publication | Two modes of peri-interaction between an aldehyde group and a carboxylate anion in naphthalaldehydate salts |
| Authors of publication | Saritemur, Gizem; Nomen Miralles, Laura; Husson, Deborah; Pitak, Mateusz B.; Coles, Simon J.; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 6 |
| Pages of publication | 948 |
| a | 12.135 ± 0.015 Å |
| b | 3.979 ± 0.005 Å |
| c | 18.38 ± 0.02 Å |
| α | 90° |
| β | 91.4 ± 0.03° |
| γ | 90° |
| Cell volume | 887.2 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0597 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223717.cif |
| 175958 | 2016-02-05 | cif/ Updating files of 7223717, 7223718, 7223719, 7223720, 7223721, 7223722, 7223723, 7223724 Original log message: Adding full bibliography for 7223717--7223724.cif. |
7223717.cif |
| 173490 | 2016-01-05 | cif/ Adding structures of 7223717, 7223718, 7223719, 7223720, 7223721, 7223722, 7223723, 7223724 via cif-deposit CGI script. |
7223717.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.