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Information card for entry 4000280
Preview
| Coordinates | 4000280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5-(4-[N-tert-butyl-N-aminoxyl]phenyl)-1,3-benzenedicarboxylic acid |
|---|---|
| Formula | C18 H18 N O5 |
| Calculated formula | C18 H18 N O5 |
| SMILES | O=[N](C(C)(C)C)c1ccc(cc1)c1cc(cc(c1)C(=O)O)C(=O)O |
| Title of publication | LF336 |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2003 |
| a | 16.4458 ± 0.0003 Å |
| b | 6.7793 ± 0.0001 Å |
| c | 29.6942 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3310.64 ± 0.1 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1078 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1525 |
| Weighted residual factors for all reflections included in the refinement | 0.1761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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