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Information card for entry 2243397
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| Coordinates | 2243397.cif |
|---|---|
| Structure factors | 2243397.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-Bis[(pyridin-4-yl)methyl]ethanediamide‒3-chlorobenzoic acid (1/1) |
|---|---|
| Formula | C14 H12 Cl N2 O3 |
| Calculated formula | C14 H12 Cl N2 O3 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between <i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]ethanediamide and 3-chlorobenzoic acid |
| Authors of publication | Tan, Sang Loon; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 870 - 876 |
| a | 7.7817 ± 0.0002 Å |
| b | 9.5743 ± 0.0003 Å |
| c | 11.1516 ± 0.0004 Å |
| α | 113.721 ± 0.003° |
| β | 90.064 ± 0.002° |
| γ | 112.397 ± 0.003° |
| Cell volume | 691.47 ± 0.05 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252207 (current) | 2020-05-20 | cif/ hkl/ Adding structures of 2243397 via cif-deposit CGI script. |
2243397.cif 2243397.hkl |
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Users of the data should acknowledge the original authors of the
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