Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557662
Preview
| Coordinates | 1557662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H12 B N O3 |
|---|---|
| Calculated formula | C9 H12 B N O3 |
| SMILES | OB(O)c1ccc(cc1)C(=O)N(C)C |
| Title of publication | The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids. |
| Authors of publication | Chen, Xue; Liu, Zheng-Fei; Jin, Wei Jun |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2020 |
| a | 11.5309 ± 0.0004 Å |
| b | 7.674 ± 0.0003 Å |
| c | 21.8978 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1937.7 ± 0.16 Å3 |
| Cell temperature | 100.2 ± 1 K |
| Ambient diffraction temperature | 100.2 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0883 |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for significantly intense reflections | 0.2048 |
| Weighted residual factors for all reflections included in the refinement | 0.2302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0643 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249761 (current) | 2020-03-27 | cif/ Adding structures of 1557662 via cif-deposit CGI script. |
1557662.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.