Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4126101
Preview
| Coordinates | 4126101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H7 B F N |
|---|---|
| Calculated formula | C8 H7 B F N |
| SMILES | Fc1c[n]2[BH]=CC=Cc2cc1 |
| Title of publication | The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes. |
| Authors of publication | Liu, Zhiqiang; Ishibashi, Jacob S. A.; Darrigan, Clovis; Dargelos, Alain; Chrostowska, Anna; Li, Bo; Vasiliu, Monica; Dixon, David A.; Liu, Shih-Yuan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 17 |
| Pages of publication | 6082 - 6085 |
| a | 7.465 ± 0.003 Å |
| b | 14.687 ± 0.006 Å |
| c | 6.709 ± 0.003 Å |
| α | 90° |
| β | 103.79 ± 0.007° |
| γ | 90° |
| Cell volume | 714.4 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
4126101.cif |
| 197250 | 2017-06-04 | cif/ Adding structures of 4126101 via cif-deposit CGI script. |
4126101.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.