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Information card for entry 4123812
Preview
| Coordinates | 4123812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H10 Br2 N2 |
|---|---|
| Calculated formula | C12 H10 Br2 N2 |
| SMILES | Brc1c(cccc1)NNc1c(Br)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 | 14.634 ± 0.0005 Å |
| b | 20.4371 ± 0.0006 Å |
| c | 8.1543 ± 0.0003 Å |
| α | 90° |
| β | 96.873 ± 0.003° |
| γ | 90° |
| Cell volume | 2421.23 ± 0.14 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 | 0.0677 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4123812.cif |
| 140120 | 2015-07-05 | cif/ Updating files of 4123812, 4123813, 4123814, 4123815 Original log message: Adding full bibliography for 4123812--4123815.cif. |
4123812.cif |
| 139140 | 2015-06-13 | cif/ Adding structures of 4123812 via cif-deposit CGI script. |
4123812.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.