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Information card for entry 1544295
Preview
| Coordinates | 1544295.cif |
|---|---|
| Structure factors | 1544295.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-4-Nitro-2-[(phenylimino)methyl]phenol |
|---|---|
| Formula | C13 H10 N2 O3 |
| Calculated formula | C13 H10 N2 O3 |
| SMILES | c1(ccc(c(c1)/C=N/c1ccccc1)O)N(=O)=O |
| Title of publication | (<i>E</i>)-4-Nitro-2-[(phenylimino)methyl]phenol |
| Authors of publication | Ida Malarselvi, R.; Ramachandra Raja, C.; Thiruvalluvar, A.; Priscilla, J.; Panneer Selvam, K. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161595 |
| a | 8.0774 ± 0.001 Å |
| b | 6.5801 ± 0.0006 Å |
| c | 21.668 ± 0.003 Å |
| α | 90° |
| β | 98.24 ± 0.005° |
| γ | 90° |
| Cell volume | 1139.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0963 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544295.cif 1544295.hkl |
| 187351 | 2016-10-15 | cif/ hkl/ Adding structures of 1544295 via cif-deposit CGI script. |
1544295.cif 1544295.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.