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Information card for entry 2242451
Preview
| Coordinates | 2242451.cif |
|---|---|
| Structure factors | 2242451.hkl |
| Original IUCr paper | HTML |
| Chemical name | Difluorido{2-[(4-hydroxyphenyl)diazenyl-κ<i>N</i>^2^]-3,5-dimethylpyrrolido-\ κ<i>N</i>}boron |
|---|---|
| Formula | C12 H12 B F2 N3 O |
| Calculated formula | C12 H12 B F2 N3 O |
| SMILES | F[B]1(F)n2c(N=[N]1c1ccc(O)cc1)c(cc2C)C |
| Title of publication | Crystal structure of difluorido{2-[(4-hydroxyphenyl)diazenyl]-3,5-dimethylpyrrolido}boron |
| Authors of publication | Feng, Huixiao; Yin, Zhenming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 743 - 746 |
| a | 6.808 ± 0.0004 Å |
| b | 24.8217 ± 0.0018 Å |
| c | 14.4744 ± 0.0009 Å |
| α | 90° |
| β | 100.489 ± 0.006° |
| γ | 90° |
| Cell volume | 2405.1 ± 0.3 Å3 |
| Cell temperature | 100.2 ± 0.4 K |
| Ambient diffraction temperature | 100.2 ± 0.4 K |
| Number of distinct elements | 6 |
| 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 | 0.0653 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207547 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 2242451 via cif-deposit CGI script. |
2242451.cif 2242451.hkl |
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Users of the data should acknowledge the original authors of the
structural data.