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Information card for entry 4036456
Preview
| Coordinates | 4036456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H44 B N |
|---|---|
| Calculated formula | C44 H44 B N |
| SMILES | N(c1c(c2c(cccc2)B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cccc1)(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Charge-Transfer Emission in Organoboron-Based Biphenyls: Effect of Substitution Position and Conformation. |
| Authors of publication | Wang, Chen; Xu, Qing-Wen; Zhang, Wei-Ning; Peng, Qian; Zhao, Cui-Hua |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 21 |
| Pages of publication | 10914 - 10924 |
| a | 8.512 ± 0.002 Å |
| b | 12.728 ± 0.004 Å |
| c | 17.319 ± 0.005 Å |
| α | 70.654 ± 0.006° |
| β | 81.59 ± 0.006° |
| γ | 89.144 ± 0.006° |
| Cell volume | 1750.2 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1836 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.1903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.905 |
| Diffraction radiation wavelength | 0.71 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036456.cif |
| 234717 | 2019-11-23 | cif/ Adding structures of 4036456 via cif-deposit CGI script. |
4036456.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.