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Information card for entry 2243147
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| Coordinates | 2243147.cif |
|---|---|
| Structure factors | 2243147.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Chloro-4-nitrobenzoic acid‒5-nitroquinoline |
|---|---|
| Formula | C16 H10 Cl N3 O6 |
| Calculated formula | C16 H10 Cl N3 O6 |
| SMILES | Clc1c(ccc(N(=O)=O)c1)C(=O)O.O=N(=O)c1c2cccnc2ccc1 |
| Title of publication | Crystal structures of the two isomeric hydrogen-bonded cocrystals 2-chloro-4-nitrobenzoic acid‒5-nitroquinoline (1/1) and 5-chloro-2-nitrobenzoic acid‒5-nitroquinoline (1/1) |
| Authors of publication | Gotoh, Kazuma; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 11 |
| Pages of publication | 1694 - 1699 |
| a | 12.8265 ± 0.0013 Å |
| b | 4.7699 ± 0.0005 Å |
| c | 13.5033 ± 0.0016 Å |
| α | 90° |
| β | 109.713 ± 0.003° |
| γ | 90° |
| Cell volume | 777.73 ± 0.15 Å3 |
| Cell temperature | 190 ± 1 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0759 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1487 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219489 (current) | 2019-10-24 | cif/ hkl/ Adding structures of 2243147, 2243148 via cif-deposit CGI script. |
2243147.cif 2243147.hkl |
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Users of the data should acknowledge the original authors of the
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