Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7241148
Preview
| Coordinates | 7241148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 B O3 |
|---|---|
| Calculated formula | C19 H21 B O3 |
| SMILES | c1(cc(ccc1)B1OC(C(O1)(C)C)(C)C)C(=O)c1ccccc1 |
| Title of publication | Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone-borate derivatives. |
| Authors of publication | Che, Weilong; Gong, Yanbin; Tu, Liangjing; Han, Mengmeng; Li, Xiaoning; Xie, Yujun; Li, Zhen |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 37 |
| Pages of publication | 21445 - 21452 |
| a | 6.3536 ± 0.0002 Å |
| b | 11.4414 ± 0.0004 Å |
| c | 23.5584 ± 0.0009 Å |
| α | 90° |
| β | 92.688 ± 0.003° |
| γ | 90° |
| Cell volume | 1710.67 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0828 |
| Residual factor for significantly intense reflections | 0.0742 |
| Weighted residual factors for significantly intense reflections | 0.1977 |
| Weighted residual factors for all reflections included in the refinement | 0.2074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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 |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241148.cif |
| 258983 | 2020-11-06 | cif/ Updating files of 7241148, 7241149, 7241150, 7241151 Original log message: Adding full bibliography for 7241148--7241151.cif. |
7241148.cif |
| 255733 | 2020-08-29 | cif/ Adding structures of 7241148, 7241149, 7241150, 7241151 via cif-deposit CGI script. |
7241148.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.