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Information card for entry 2242145
Preview
| Coordinates | 2242145.cif |
|---|---|
| Structure factors | 2242145.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>^2^,<i>N</i>^5^-Bis(pyridin-4-ylmethyl)pyrazine-2,5-dicarboxamide |
|---|---|
| Formula | C18 H16 N6 O2 |
| Calculated formula | C18 H16 N6 O2 |
| SMILES | O=C(NCc1ccncc1)c1ncc(nc1)C(=O)NCc1ccncc1 |
| 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 | 5.8663 ± 0.0006 Å |
| b | 18.7539 ± 0.0017 Å |
| c | 7.2943 ± 0.0008 Å |
| α | 90° |
| β | 101.606 ± 0.012° |
| γ | 90° |
| Cell volume | 786.08 ± 0.14 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0439 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2242145.cif 2242145.hkl |
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Users of the data should acknowledge the original authors of the
structural data.