Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7045026
Preview
| Coordinates | 7045026.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 B N |
|---|---|
| Calculated formula | C26 H22 B N |
| SMILES | [n]12c(C(=C(c3ccccc3)[B]2(c2ccccc2)C)c2ccccc2)cccc1 |
| Title of publication | Divergent reactivity of nucleophilic 1-bora-7a-azaindenide anions. |
| Authors of publication | Morgan, Matthew M.; Rautiainen, J. Mikko; Piers, Warren E.; Tuononen, Heikki M.; Gendy, Chris |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 3 |
| Pages of publication | 734 - 741 |
| a | 7.5832 ± 0.0001 Å |
| b | 20.8464 ± 0.0003 Å |
| c | 12.6521 ± 0.0002 Å |
| α | 90° |
| β | 94.809 ± 0.001° |
| γ | 90° |
| Cell volume | 1993.03 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7045026.cif |
| 230075 | 2019-11-17 | cif/ Updating files of 7045026, 7045027 Original log message: Adding full bibliography for 7045026--7045027.cif. |
7045026.cif |
| 204202 | 2017-12-13 | cif/ Adding structures of 7045026, 7045027 via cif-deposit CGI script. |
7045026.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.