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Information card for entry 2242144
Preview
| Coordinates | 2242144.cif |
|---|---|
| Structure factors | 2242144.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3,6-Dimethyl-<i>N</i>^2^,<i>N</i>^5^-bis(pyridin-2-ylmethyl)pyrazine-2,5-dicarboxamide |
|---|---|
| Formula | C20 H20 N6 O2 |
| Calculated formula | C20 H20 N6 O2 |
| SMILES | O=C(NCc1ncccc1)c1nc(c(nc1C)C(=O)NCc1ncccc1)C |
| Title of publication | The crystal structures of three pyrazine-2,5-dicarboxamides: three-dimensional supramolecular structures |
| Authors of publication | Cati, Dilovan S.; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 729 - 734 |
| a | 8.7271 ± 0.0005 Å |
| b | 5.295 ± 0.0004 Å |
| c | 20.1403 ± 0.0013 Å |
| α | 90° |
| β | 99.834 ± 0.006° |
| γ | 90° |
| Cell volume | 917.01 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0393 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199119 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242143, 2242144, 2242145 via cif-deposit CGI script. |
2242144.cif 2242144.hkl |
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Users of the data should acknowledge the original authors of the
structural data.