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Information card for entry 4037124
Preview
Coordinates | 4037124.cif |
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Original paper (by DOI) | HTML |
Formula | C50 H40 B2 N14 |
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Calculated formula | C50 H40 B2 N14 |
SMILES | N1C(=NN(B1c1ccc(cc1)C#N)c1ccccc1)c1ncccc1.N1C(=NN(B1c1ccc(cc1)C#N)c1ccccc1)c1ncccc1.NC(=N\Nc1ccccc1)/c1ncccc1 |
Title of publication | A Study of Boratriazaroles: An Underdeveloped Class of Heterocycles. |
Authors of publication | Liew, Sean K.; Holownia, Aleksandra; Tilley, Andrew J.; Carrera, Elisa I.; Seferos, Dwight S.; Yudin, Andrei K. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 21 |
Pages of publication | 10444 - 10453 |
a | 9.7748 ± 0.0002 Å |
b | 19.5968 ± 0.0004 Å |
c | 22.9745 ± 0.0005 Å |
α | 90° |
β | 99.182 ± 0.001° |
γ | 90° |
Cell volume | 4344.48 ± 0.16 Å3 |
Cell temperature | 147 ± 2 K |
Ambient diffraction temperature | 147 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0485 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.099 |
Weighted residual factors for all reflections included in the refinement | 0.1039 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4037124.html
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Users of the data should acknowledge the original authors of the
structural data.