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Information card for entry 2243230
Preview
| Coordinates | 2243230.cif |
|---|---|
| Structure factors | 2243230.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)ethanediamide; bis(benzoic acid) |
|---|---|
| Formula | C28 H26 N4 O6 |
| Calculated formula | C28 H26 N4 O6 |
| SMILES | O=C(NCc1ccncc1)C(=O)NCc1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1 |
| Title of publication | The 1:2 co-crystal formed between <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)ethanediamide and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study |
| 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 | 1 |
| Pages of publication | 102 - 110 |
| a | 9.6543 ± 0.0002 Å |
| b | 9.9235 ± 0.0002 Å |
| c | 14.167 ± 0.0003 Å |
| α | 100.755 ± 0.002° |
| β | 108.318 ± 0.002° |
| γ | 95.617 ± 0.002° |
| Cell volume | 1247.9 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245576 (current) | 2019-12-25 | cif/ hkl/ Adding structures of 2243230 via cif-deposit CGI script. |
2243230.cif 2243230.hkl |
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Users of the data should acknowledge the original authors of the
structural data.