Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7703781
Preview
| Coordinates | 7703781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H6 B F5 O2 |
|---|---|
| Calculated formula | C16 H6 B F5 O2 |
| SMILES | Fc1c(c(F)c(F)c(F)c1F)B1Oc2c3c(O1)cccc3ccc2 |
| Title of publication | Boronic, diboronic and boric acid esters of 1,8-naphthalenediol - synthesis, structure and formation of boronium salts. |
| Authors of publication | Manankandayalage, Chamila P.; Unruh, Daniel K.; Krempner, Clemens |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 15 |
| Pages of publication | 4834 - 4842 |
| a | 9.30604 ± 0.00007 Å |
| b | 9.01092 ± 0.00006 Å |
| c | 15.64505 ± 0.00012 Å |
| α | 90° |
| β | 103.849 ± 0.0007° |
| γ | 90° |
| Cell volume | 1273.79 ± 0.017 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251653 (current) | 2020-05-05 | cif/ Updating files of 7703777, 7703778, 7703779, 7703780, 7703781, 7703782, 7703783, 7703784, 7703785, 7703786, 7703787, 7703788 Original log message: Adding full bibliography for 7703777--7703788.cif. |
7703781.cif |
| 249515 | 2020-03-19 | cif/ Adding structures of 7703777, 7703778, 7703779, 7703780, 7703781, 7703782, 7703783, 7703784, 7703785, 7703786, 7703787, 7703788 via cif-deposit CGI script. |
7703781.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.