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Information card for entry 4035580
Preview
| Coordinates | 4035580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H23 B N6 O8 |
|---|---|
| Calculated formula | C17 H23 B N6 O8 |
| SMILES | [BH](=C1N(C=CN1C)C)(N/N=C/1C(=O)OC(C)(C)OC1=O)N/N=C/1C(=O)OC(C)(C)OC1=O |
| Title of publication | Reactions of N-Heterocyclic Carbene Boranes with 5-Diazo-2,2-dimethyl-1,3-dioxane-4,6-dione: Synthesis of Mono- and Bis-hydrazonyl NHC-Boranes. |
| Authors of publication | Dai, Wen; Geib, Steven J.; Curran, Dennis P. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 15 |
| Pages of publication | 8775 - 8779 |
| a | 10.2355 ± 0.0003 Å |
| b | 10.7883 ± 0.0004 Å |
| c | 11.3643 ± 0.0004 Å |
| α | 108.083 ± 0.002° |
| β | 97.024 ± 0.002° |
| γ | 107.009 ± 0.002° |
| Cell volume | 1108.94 ± 0.07 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 230 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1053 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035580.cif |
| 227028 | 2019-11-11 | cif/ Adding structures of 4035580 via cif-deposit CGI script. |
4035580.cif |
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Users of the data should acknowledge the original authors of the
structural data.