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Information card for entry 1546564
Preview
| Coordinates | 1546564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | CG-P2-L1-EtOAc N-(2-pyridylmethyl)-2,2-biimidazole |
|---|---|
| Formula | C12 H11 N5 |
| Calculated formula | C12 H11 N5 |
| SMILES | n1(c(ncc1)c1[nH]ccn1)Cc1ncccc1 |
| Title of publication | Competition and selectivity in supramolecular synthesis: structural landscape around 1-(pyridylmethyl)-2,2′-biimidazoles |
| Authors of publication | Gunawardana, C. A.; Desper, J.; Sinha, A. S.; Ðaković, M.; Aakeröy, C. B. |
| Journal of publication | Faraday Discuss. |
| Year of publication | 2017 |
| a | 21.5686 ± 0.0012 Å |
| b | 5.8077 ± 0.0003 Å |
| c | 18.0356 ± 0.001 Å |
| α | 90° |
| β | 110.13 ± 0.0016° |
| γ | 90° |
| Cell volume | 2121.2 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
1546564.cif |
| 198878 | 2017-07-21 | cif/ Adding structures of 1546564, 1546565, 1546566, 1546567, 1546568, 1546569, 1546570, 1546571, 1546572, 1546573, 1546574, 1546575, 1546576, 1546577, 1546578, 1546579, 1546580 via cif-deposit CGI script. |
1546564.cif |
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Users of the data should acknowledge the original authors of the
structural data.