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Information card for entry 4123814
Preview
| Coordinates | 4123814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 B Br N2 |
|---|---|
| Calculated formula | C21 H20 B Br N2 |
| SMILES | Brc1c(B2Nc3c(N2c2c(cc(cc2C)C)C)cccc3)cccc1 |
| Title of publication | B2N2-Dibenzo[a,e]pentalenes: Effect of the BN Orientation Pattern on Antiaromaticity and Optoelectronic Properties. |
| Authors of publication | Wang, Xiao-Ye; Narita, Akimitsu; Feng, Xinliang; Müllen, Klaus |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 24 |
| Pages of publication | 7668 - 7671 |
| a | 7.8983 ± 0.0006 Å |
| b | 14.439 ± 0.0008 Å |
| c | 16.3846 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1868.6 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123814.cif |
| 140120 | 2015-07-05 | cif/ Updating files of 4123812, 4123813, 4123814, 4123815 Original log message: Adding full bibliography for 4123812--4123815.cif. |
4123814.cif |
| 139142 | 2015-06-13 | cif/ Adding structures of 4123814 via cif-deposit CGI script. |
4123814.cif |
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Users of the data should acknowledge the original authors of the
structural data.