Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548298
Preview
| Coordinates | 1548298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H34 B2 O4 |
|---|---|
| Calculated formula | C26 H34 B2 O4 |
| SMILES | O1C(C)(C)C(OB1O/C(=[B](\C#[O])c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C)C |
| Title of publication | Facile scission of isonitrile carbon-nitrogen triple bond using a diborane(4) reagent |
| Authors of publication | Hiroki Asakawa; Ka-Ho Lee; Zhenyang Lin; Makoto Yamashita |
| Journal of publication | Nature Communications |
| Year of publication | 2014 |
| Journal volume | 5 |
| Pages of publication | 4245 |
| a | 15.238 ± 0.005 Å |
| b | 10.705 ± 0.004 Å |
| c | 16.004 ± 0.006 Å |
| α | 90° |
| β | 107.762 ± 0.005° |
| γ | 90° |
| Cell volume | 2486.2 ± 1.5 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0871 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.145 |
| Weighted residual factors for all reflections included in the refinement | 0.1631 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.208 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203760 (current) | 2017-11-29 | cif/ Adding structures of 1548298 via cif-deposit CGI script. |
1548298.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.