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Information card for entry 4000295
Preview
| Coordinates | 4000295.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H20.6 N2 O6.3 |
|---|---|
| Calculated formula | C20 H20 N2 O6.3 |
| SMILES | COC(=O)c1c(C(=O)OC)c(n2c1cc1ccccc1n2)C(=O)OC(C)(C)C.O |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2003 |
| a | 6.5798 ± 0.001 Å |
| b | 16.699 ± 0.002 Å |
| c | 17.63 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1937.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0982 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| 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 | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.