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Information card for entry 7157373
Preview
| Coordinates | 7157373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H26 B Cl2 F4 N3 |
|---|---|
| Calculated formula | C33 H26 B Cl2 F4 N3 |
| SMILES | ClCCl.[B](F)(F)(F)[F-].N(=c1[nH+]c(cc1c1ccccc1)c1ccccc1)c1[nH]c(cc1c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis, properties and reactivity of BCl<sub>2</sub> aza-BODIPY complexes and salts of the aza-dipyrrinato scaffold. |
| Authors of publication | Diaz-Rodriguez, Roberto M; Burke, Luke; Robertson, Katherine N.; Thompson, Alison |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 11 |
| Pages of publication | 2139 - 2147 |
| a | 10.2647 ± 0.0003 Å |
| b | 11.6265 ± 0.0004 Å |
| c | 13.2263 ± 0.0004 Å |
| α | 74.145 ± 0.002° |
| β | 82.775 ± 0.002° |
| γ | 72.328 ± 0.002° |
| Cell volume | 1445.18 ± 0.08 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0983 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157373.cif |
| 250370 | 2020-04-05 | cif/ Updating files of 7157373, 7157374, 7157375, 7157376, 7157377 Original log message: Adding full bibliography for 7157373--7157377.cif. |
7157373.cif |
| 249112 | 2020-03-06 | cif/ Adding structures of 7157373, 7157374, 7157375, 7157376, 7157377 via cif-deposit CGI script. |
7157373.cif |
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Users of the data should acknowledge the original authors of the
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