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Information card for entry 2203722
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| Coordinates | 2203722.cif |
|---|---|
| Structure factors | 2203722.hkl |
| Original IUCr paper | HTML |
| Formula | C19 H19 N O7.5 |
|---|---|
| Calculated formula | C19 H11 N O7.5 |
| SMILES | OC(=O)c1ccccc1Nc1c(cccc1C(=O)O)C(=O)O.CC(=O)CC.CC(=O)OCC |
| Title of publication | A 2:1:1 2-(2-carboxyphenylamino)isophthalic acid‒ethyl acetate‒butan-2-one inclusion complex |
| Authors of publication | Móczár, Ildikó; Huszthy, Péter; Báthori, Nikoletta; Czugler, Mátyás |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 6 |
| Pages of publication | o1067 - o1068 |
| a | 7.487 ± 0.001 Å |
| b | 16.444 ± 0.001 Å |
| c | 15.748 ± 0.001 Å |
| α | 90° |
| β | 100.21 ± 0.01° |
| γ | 90° |
| Cell volume | 1908.1 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.163 |
| Weighted residual factors for all reflections included in the refinement | 0.1674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
Version history
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