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Information card for entry 4000297
Preview
| Coordinates | 4000297.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 N2 O6 |
|---|---|
| Calculated formula | C18 H16 N2 O6 |
| SMILES | CCOC(=O)c1n2ncc3c(c2c(c1C(=O)OC)C(=O)OC)cccc3 |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2003 |
| a | 7.1798 ± 0.0007 Å |
| b | 30.656 ± 0.003 Å |
| c | 7.5818 ± 0.0007 Å |
| α | 90° |
| β | 93.336 ± 0.002° |
| γ | 90° |
| Cell volume | 1666 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.