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Information card for entry 4088861
Preview
| Coordinates | 4088861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H14 B Br N4 O |
|---|---|
| Calculated formula | C11 H14 B Br N4 O |
| SMILES | Brc1ccc(N=N([BH2]=C2N(C=CN2C)C)=O)cc1 |
| Title of publication | Radical and Thermal Reactions of N-Heterocyclic Carbene Boranes with Diazo Compounds |
| Authors of publication | Allen, Thomas H.; Geib, Steven J.; Curran, Dennis P. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 17 |
| Pages of publication | 2975 |
| a | 12.4966 ± 0.0003 Å |
| b | 8.4594 ± 0.0002 Å |
| c | 13.3671 ± 0.0003 Å |
| α | 90° |
| β | 110.504 ± 0.002° |
| γ | 90° |
| Cell volume | 1323.56 ± 0.06 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 230 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0337 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.196 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237860 (current) | 2019-11-24 | cif/ Adding structures of 4088859, 4088860, 4088861 via cif-deposit CGI script. |
4088861.cif |
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Users of the data should acknowledge the original authors of the
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