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Information card for entry 4000268
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| Coordinates | 4000268.cif |
|---|
| Formula | C9 H12 N2 O4 |
|---|---|
| Calculated formula | C9 H12 N2 O4 |
| SMILES | [nH+]1cc[nH]c1.[O-]C(=O)C1(CCC1)C(=O)O |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2003 |
| a | 14.932 ± 0.003 Å |
| b | 8.976 ± 0.003 Å |
| c | 10.1 ± 0.004 Å |
| α | 90° |
| β | 127.96 ± 0.03° |
| γ | 90° |
| Cell volume | 1067.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.7093 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.