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Information card for entry 2243261
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| Coordinates | 2243261.cif |
|---|---|
| Structure factors | 2243261.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Hydroxy-3-methoxy-5-nitrobenzaldehyde |
|---|---|
| Formula | C8 H7 N O5 |
| Calculated formula | C8 H7 N O5 |
| SMILES | Oc1c(N(=O)=O)cc(cc1OC)C=O |
| Title of publication | Synthesis, crystal structure and spectroscopic and Hirshfeld surface analysis of 4-hydroxy-3-methoxy-5-nitrobenzaldehyde |
| Authors of publication | Vusak, Vitomir; Vusak, Darko; Molcanov, Kresimir; Ernest, Mestrovic |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| Pages of publication | 239 - 244 |
| a | 6.8249 ± 0.0002 Å |
| b | 14.3395 ± 0.0005 Å |
| c | 8.9089 ± 0.0003 Å |
| α | 90° |
| β | 106.678 ± 0.004° |
| γ | 90° |
| Cell volume | 835.2 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0424 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for all reflections included in the refinement | 0.1735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.808 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247084 (current) | 2020-01-22 | cif/ hkl/ Adding structures of 2243261 via cif-deposit CGI script. |
2243261.cif 2243261.hkl |
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