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Information card for entry 4125752
Preview
| Coordinates | 4125752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H8 B N3 O2 |
|---|---|
| Calculated formula | C8 H8 B N3 O2 |
| SMILES | OB1N(N=Cc2ccccc12)C(=O)N |
| Title of publication | Fast Diazaborine Formation of Semicarbazide Enables Facile Labeling of Bacterial Pathogens. |
| Authors of publication | Bandyopadhyay, Anupam; Cambray, Samantha; Gao, Jianmin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 2 |
| Pages of publication | 871 - 878 |
| a | 6.7872 ± 0.0003 Å |
| b | 11.6855 ± 0.0005 Å |
| c | 10.8557 ± 0.0005 Å |
| α | 90° |
| β | 102.759 ± 0.002° |
| γ | 90° |
| Cell volume | 839.73 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0337 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193128 (current) | 2017-03-04 | cif/ Adding structures of 4125752 via cif-deposit CGI script. |
4125752.cif |
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Users of the data should acknowledge the original authors of the
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