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Information card for entry 2020300
Preview
| Coordinates | 2020300.cif |
|---|---|
| Structure factors | 2020300.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Hydroxy-11-oxo-9,10,17λ^5^-triaza-1λ^4^-boratetracyclo[8.7.0.0^2,7^.0^12,17^]heptadeca-3,5,7,12,14,16-hexaen-17-ylium-1-uide |
|---|---|
| Formula | C13 H10 B N3 O2 |
| Calculated formula | C13 H10 B N3 O2 |
| SMILES | O=C1N2N=Cc3ccccc3[B]2(O)[n]2ccccc12 |
| Title of publication | A zwitterion produced by a strong intramolecular N→B interaction in 1-hydroxy-2-(pyridin-2-ylcarbonyl)benzo[<i>d</i>][1,2,3]diazaborinine |
| Authors of publication | Sarina, Evan A.; Olmstead, Marilyn M.; Kanichar, Divya; Groziak, Michael P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| a | 12.6613 ± 0.0009 Å |
| b | 8.0054 ± 0.0006 Å |
| c | 12.8345 ± 0.0009 Å |
| α | 90° |
| β | 117.89 ± 0.0009° |
| γ | 90° |
| Cell volume | 1149.79 ± 0.14 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181873 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020300.cif 2020300.hkl |
| 170561 | 2015-11-27 | cif/ hkl/ Adding structures of 2020300 via cif-deposit CGI script. |
2020300.cif 2020300.hkl |
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Users of the data should acknowledge the original authors of the
structural data.