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Information card for entry 8106549
Preview
| Coordinates | 8106549.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H20 N6 O4 |
|---|---|
| Calculated formula | C18 H20 N6 O4 |
| SMILES | O=C(NCc1ccncc1)c1nccnc1C(=O)NCc1ccncc1.O.O |
| Title of publication | Crystal structure of N,N′–bis(pyridin-4-ylmethyl)pyrazine-2,3-dicarboxamide dihydrate, C18H20N6O4 |
| Authors of publication | Wang, Zhaodong; Lin, Huanzhu; Yang, Yanshuang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 3 |
| Pages of publication | 403 - 404 |
| a | 4.4412 ± 0.0008 Å |
| b | 14.1 ± 0.003 Å |
| c | 15.206 ± 0.003 Å |
| α | 90° |
| β | 95.92 ± 0.004° |
| γ | 90° |
| Cell volume | 947.1 ± 0.3 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280525 (current) | 2023-01-23 | cif/ Adding structures of 8106549 via cif-deposit CGI script. |
8106549.cif |
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Users of the data should acknowledge the original authors of the
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