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Information card for entry 1551810
Preview
| Coordinates | 1551810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H12 N2 O4 |
|---|---|
| Calculated formula | C10 H12 N2 O4 |
| SMILES | C1(=O)C=CC(=C/C1=C/NCCCO)N(=O)=O |
| Title of publication | Crystal Structure of N-n-Propylalcohol-2-oxo-5-nitro-1-benzylidene-methylamine |
| Authors of publication | KILIÇ, Isin; ERSAHIN, Ferda; AGAR, Erbil; ISIK, Samil |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2009 |
| Journal volume | 25 |
| Pages of publication | 25 |
| a | 10.953 ± 0.002 Å |
| b | 5.5272 ± 0.0006 Å |
| c | 18.754 ± 0.004 Å |
| α | 90° |
| β | 108.306 ± 0.016° |
| γ | 90° |
| Cell volume | 1077.9 ± 0.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1606 |
| Residual factor for significantly intense reflections | 0.0719 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1368 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216423 (current) | 2019-06-20 | cif/ Adding structures of 1551810 via cif-deposit CGI script. |
1551810.cif |
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