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Information card for entry 1548728
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| Coordinates | 1548728.cif |
|---|---|
| Structure factors | 1548728.hkl |
| Original IUCr paper | HTML |
| Common name | meta-nitrobenzaldehyde m-nitrobenzaldehyde |
|---|---|
| Chemical name | 3-Nitrobenzaldehyde |
| Formula | C7 H5 N O3 |
| Calculated formula | C7 H5 N O3 |
| SMILES | O=Cc1cccc(N(=O)=O)c1 |
| Title of publication | 3-Nitrobenzaldehyde |
| Authors of publication | Engwerda, Antonius H.J.; Brugman, Sander J.T.; Tinnemans, Paul; Vlieg, Elias |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180092 |
| a | 3.7363 ± 0.0002 Å |
| b | 7.0071 ± 0.0003 Å |
| c | 12.5877 ± 0.0006 Å |
| α | 90° |
| β | 94.8144 ± 0.0016° |
| γ | 90° |
| Cell volume | 328.39 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0337 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205435 (current) | 2018-01-20 | cif/ hkl/ Adding structures of 1548728 via cif-deposit CGI script. |
1548728.cif 1548728.hkl |
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Users of the data should acknowledge the original authors of the
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