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Information card for entry 7219043
Preview
| Coordinates | 7219043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-(2'-Pyridyl)-6,7-dihydro-5H-dipyrido[3,2-d:2',3'-f][1,3]diazepine |
|---|---|
| Formula | C16 H13 N5 |
| Calculated formula | C16 H13 N5 |
| SMILES | n1cccc2NC(Nc3c(nccc3)c12)c1ncccc1 |
| Title of publication | Probing the reactivity of a 2,2′-bipyridyl-3,3′-bis-imine ligand by X-ray crystallography |
| Authors of publication | Wang, Jian; Hayward, John J.; Gumbau-Brisa, Roger; Wallis, John D.; Stoeckli-Evans, Helen; Pilkington, Melanie |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 5 |
| Pages of publication | 1159 |
| a | 9.802 ± 0.0015 Å |
| b | 11.0335 ± 0.0017 Å |
| c | 12.7221 ± 0.0015 Å |
| α | 87.172 ± 0.007° |
| β | 84.52 ± 0.007° |
| γ | 85.678 ± 0.007° |
| Cell volume | 1364.5 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.128 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219043.cif |
| 180521 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90. |
7219043.cif |
| 133216 | 2015-03-06 | cif/ Updating files of 7219043, 7219044, 7219045, 7219046, 7219047 Original log message: Adding full bibliography for 7219043--7219047.cif. |
7219043.cif |
| 128515 | 2014-12-11 | cif/ Adding structures of 7219043, 7219044, 7219045, 7219046, 7219047 via cif-deposit CGI script. |
7219043.cif |
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Users of the data should acknowledge the original authors of the
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