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Information card for entry 2108462
Preview
| Coordinates | 2108462.cif |
|---|---|
| Structure factors | 2108462.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H9 N O3 |
|---|---|
| Calculated formula | C8 H9 N O3 |
| SMILES | c1(cc(c(cc1)O)OC)/C=N/O |
| Title of publication | From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime |
| Authors of publication | Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| a | 6.3704 ± 0.0003 Å |
| b | 16.6534 ± 0.0009 Å |
| c | 7.5759 ± 0.0004 Å |
| α | 90° |
| β | 93.9516 ± 0.0016° |
| γ | 90° |
| Cell volume | 801.81 ± 0.07 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 4 |
| 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 | 0.0741 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for significantly intense reflections | 2.25 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.96 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2108462.cif 2108462.hkl |
| 217348 | 2019-08-01 | cif/ hkl/ Adding structures of 2108462, 2108463, 2108464, 2108465, 2108466, 2108467, 2108468, 2108469 via cif-deposit CGI script. |
2108462.cif 2108462.hkl |
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.