Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 3500090
Preview
| Coordinates | 3500090.cif |
|---|---|
| Structure factors | 3500090.hkl |
| Chemical name | (4-(ethoxycarbonyl)phenyl)boronic acid |
|---|---|
| Formula | C9 H11 B O4 |
| Calculated formula | C9 H11 B O4 |
| Title of publication | (4-(ethoxycarbonyl)phenyl)boronic acid |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2020 |
| a | 8.3595 ± 0.0002 Å |
| b | 21.821 ± 0.0006 Å |
| c | 10.8558 ± 0.0003 Å |
| α | 90° |
| β | 92.71 ± 0.002° |
| γ | 90° |
| Cell volume | 1978.02 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246667 (current) | 2020-01-11 | cif/ hkl/ Adding structures of 3500090 via cif-deposit CGI script. |
3500090.cif 3500090.hkl |
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.