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Information card for entry 1544289
Preview
| Coordinates | 1544289.cif |
|---|---|
| Structure factors | 1544289.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>,<i>N</i>'-Bis(pyrazin-2-ylmethyl)pyrazine-2,3-dicarboxamide |
|---|---|
| Formula | C16 H14 N8 O2 |
| Calculated formula | C16 H14 N8 O2 |
| SMILES | O=C(NCc1nccnc1)c1nccnc1C(=O)NCc1nccnc1 |
| Title of publication | <i>N</i>,<i>N</i>'-Bis(pyrazin-2-ylmethyl)pyrazine-2,3-dicarboxamide |
| Authors of publication | Wang, Zhaodong; Yang, Yanshuang; Lin, Huanzhu |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161588 |
| a | 9.1166 ± 0.0018 Å |
| b | 10.022 ± 0.002 Å |
| c | 10.781 ± 0.002 Å |
| α | 116.951 ± 0.002° |
| β | 97.13 ± 0.002° |
| γ | 102.195 ± 0.002° |
| Cell volume | 830.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0603 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544289.cif 1544289.hkl |
| 187345 | 2016-10-15 | cif/ hkl/ Adding structures of 1544289 via cif-deposit CGI script. |
1544289.cif 1544289.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.