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Information card for entry 2242931
Preview
| Coordinates | 2242931.cif |
|---|---|
| Structure factors | 2242931.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(quinolin-8-yl)pyrazine-2-carboxamide |
|---|---|
| Formula | C14 H10 N4 O |
| Calculated formula | C14 H10 N4 O |
| SMILES | O=C(Nc1cccc2cccnc12)c1nccnc1 |
| Title of publication | The crystal structures of the ligand <i>N</i>-(quinolin-8-yl)pyrazine-2-carboxamide and of a tetranuclear copper(II) complex |
| Authors of publication | Cati, Dilovan S.; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 755 - 761 |
| a | 11.5047 ± 0.0009 Å |
| b | 23.41 ± 0.003 Å |
| c | 13.4115 ± 0.0011 Å |
| α | 90° |
| β | 104.305 ± 0.008° |
| γ | 90° |
| Cell volume | 3500.1 ± 0.6 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1014 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242931.cif 2242931.hkl |
| 215130 | 2019-05-14 | cif/ hkl/ Adding structures of 2242931, 2242932 via cif-deposit CGI script. |
2242931.cif 2242931.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.