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Information card for entry 8106794
Preview
| Coordinates | 8106794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H22 B N3 O7 |
|---|---|
| Calculated formula | C17 H22 B N3 O7 |
| SMILES | O.O.O1CC[NH]2CCO[B]12c1cccc(/N=C/c2c(O)ccc(N(=O)=O)c2)c1 |
| Title of publication | Crystal structure of (E)-4-nitro-2-(((3-(tetrahydro-8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxaborol-8-yl)phenyl)imino)methyl)phenol – water (1/2), C17H18BN3O5·2H2O |
| Authors of publication | Ge, Chunhua; Liu, Juanjuan; Xü, Zhe; Zhang, Yang; Zhang, Xiangdong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 1 |
| Pages of publication | 89 - 91 |
| a | 19.5516 ± 0.0019 Å |
| b | 4.8474 ± 0.0005 Å |
| c | 19.3396 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1832.9 ± 0.3 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0681 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281208 (current) | 2023-03-01 | cif/ Adding structures of 8106794 via cif-deposit CGI script. |
8106794.cif |
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Users of the data should acknowledge the original authors of the
structural data.