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Information card for entry 4000131
Preview
| Coordinates | 4000131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H9 N O3 |
|---|---|
| Calculated formula | C21 H9 N O3 |
| SMILES | O=C1c2cccc3c2N2c4c1cccc4C(=O)c1c2c(C3=O)ccc1 |
| Title of publication | Heterotriangulenes-Structure and Properties |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2002 |
| a | 3.8947 ± 0.0003 Å |
| b | 18.039 ± 0.002 Å |
| c | 19.303 ± 0.002 Å |
| α | 90° |
| β | 92.202 ± 0.003° |
| γ | 90° |
| Cell volume | 1355.2 ± 0.2 Å3 |
| Cell temperature | 298 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 | 0.1194 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.1536 |
| Weighted residual factors for all reflections included in the refinement | 0.2082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.262 |
| 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.