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Information card for entry 2108155
Preview
| Coordinates | 2108155.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H9 N O5 |
|---|---|
| Calculated formula | C13 H9 N O5 |
| SMILES | O=C1C(=O)C(O)=C1[O-].[nH+]1c2c(O)cccc2ccc1 |
| Title of publication | X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystal |
| Authors of publication | Goel, Sahil; Yadav, Harsh; Sinha, Nidhi; Singh, Budhendra; Bdikin, Igor; Kumar, Binay |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 12 - 23 |
| a | 5.6052 ± 0.0003 Å |
| b | 8.5753 ± 0.0004 Å |
| c | 22.881 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1099.8 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1038 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108155.cif |
| 206143 | 2018-02-04 | cif/ Updating files of 2108155 Original log message: Adding full bibliography for 2108155.cif. |
2108155.cif |
| 205152 | 2018-01-13 | cif/ Adding structures of 2108155 via cif-deposit CGI script. |
2108155.cif |
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Users of the data should acknowledge the original authors of the
structural data.