Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7121276
Preview
| Coordinates | 7121276.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H21 B F2 N6 |
|---|---|
| Calculated formula | C30 H21 B F2 N6 |
| SMILES | F[B]1(F)[n]2c(=C(c3n1c(n1cnc4c1cccc4)cc3)c1ccc(cc1)C)ccc2n1c2ccccc2nc1 |
| Title of publication | Silver-mediated direct C-H amination of BODIPYs for screening endoplasmic reticulum-targeting reagents. |
| Authors of publication | Zhang, Huaxing; Chen, Xingyu; Lan, Jingbo; Liu, Yanhong; Zhou, Fulin; Wu, Di; You, Jingsong |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 26 |
| Pages of publication | 3219 - 3222 |
| a | 11.0347 ± 0.0003 Å |
| b | 13.6496 ± 0.0004 Å |
| c | 17.0188 ± 0.0006 Å |
| α | 90° |
| β | 106.691 ± 0.003° |
| γ | 90° |
| Cell volume | 2455.36 ± 0.14 Å3 |
| Cell temperature | 278 ± 6 K |
| Ambient diffraction temperature | 278 ± 6 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0814 |
| Residual factor for significantly intense reflections | 0.0749 |
| Weighted residual factors for significantly intense reflections | 0.1736 |
| Weighted residual factors for all reflections included in the refinement | 0.1832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121276.cif |
| 228177 | 2019-11-17 | cif/ Updating files of 7121276, 7121277 Original log message: Adding full bibliography for 7121276--7121277.cif. |
7121276.cif |
| 206404 | 2018-02-14 | cif/ Adding structures of 7121276, 7121277 via cif-deposit CGI script. |
7121276.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.