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Information card for entry 2102171
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| Coordinates | 2102171.cif |
|---|---|
| Structure factors | 2102171.hkl |
| Original IUCr paper | HTML |
| Formula | C17 H16 N4 O4 |
|---|---|
| Calculated formula | C17 H16 N4 O4 |
| SMILES | O=C(Nc1c(cccc1)C)C(=N\Nc1ccc(N(=O)=O)cc1)/C(=O)C |
| Title of publication | Comparison of the structural motifs of acetoacetanilides and related azo pigments |
| Authors of publication | Chisholm, Greig; Kennedy, Alan R.; Wilson, Sharon; Teat, Simon J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 6 |
| Pages of publication | 1046 - 1053 |
| a | 14.111 ± 0.006 Å |
| b | 7.567 ± 0.003 Å |
| c | 15.338 ± 0.006 Å |
| α | 90° |
| β | 99.967 ± 0.01° |
| γ | 90° |
| Cell volume | 1613 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.1045 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1554 |
| Weighted residual factors for all reflections included in the refinement | 0.1663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.6891 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.