Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1547652
Preview
| Coordinates | 1547652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H7 B O3 |
|---|---|
| Calculated formula | C6 H7 B O3 |
| SMILES | Oc1ccc(cc1)B(O)O |
| Title of publication | Abnormal Room Temperature Phosphorescence of Purely Organic Boron-Containing Compounds: the Relationship between the Emissive Behavior and the Molecular Packing, and the Potential Related Applications |
| Authors of publication | Chai, Zhaofei; Wang, Can; Wang, Jinfeng; Liu, Fan; Xie, Yujun; Zhang, Yongzheng; Li, Jian-Rong Jeff; Li, Qianqian; Li, Zhen |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 14.3451 ± 0.0006 Å |
| b | 5.0353 ± 0.0002 Å |
| c | 17.3021 ± 0.0006 Å |
| α | 90° |
| β | 90.473 ± 0.004° |
| γ | 90° |
| Cell volume | 1249.72 ± 0.08 Å3 |
| Cell temperature | 99.8 ± 0.4 K |
| Ambient diffraction temperature | 99.8 ± 0.4 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 | 0.0609 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547652.cif |
| 201870 | 2017-10-10 | cif/ Adding structures of 1547643, 1547644, 1547645, 1547646, 1547647, 1547648, 1547649, 1547650, 1547651, 1547652 via cif-deposit CGI script. |
1547652.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.