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Information card for entry 7219043
Preview
Coordinates | 7219043.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 6-(2'-Pyridyl)-6,7-dihydro-5H-dipyrido[3,2-d:2',3'-f][1,3]diazepine |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7219043.html
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