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Information card for entry 7703694
Preview
| Coordinates | 7703694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | JNB017 |
|---|---|
| Formula | C24 H8 B F10 N S |
| Calculated formula | C24 H8 B F10 N S |
| SMILES | S1c2c(N(c3ccccc13)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)cccc2 |
| Title of publication | Bis(pentafluorophenyl)phenothiazylborane - an intramolecular frustrated Lewis pair catalyst for stannane dehydrocoupling. |
| Authors of publication | Bentley, Jordan N.; Pradhan, Ekadashi; Zeng, Tao; Caputo, Christopher B. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 45 |
| Pages of publication | 16054 - 16058 |
| a | 9.7033 ± 0.0004 Å |
| b | 10.0984 ± 0.0004 Å |
| c | 11.5708 ± 0.0004 Å |
| α | 99.098 ± 0.001° |
| β | 107.096 ± 0.001° |
| γ | 98.352 ± 0.001° |
| Cell volume | 1047.75 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 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 | 0.1575 |
| Residual factor for significantly intense reflections | 0.097 |
| Weighted residual factors for significantly intense reflections | 0.201 |
| Weighted residual factors for all reflections included in the refinement | 0.2497 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7703694.cif |
| 260784 | 2021-01-07 | cif/ Updating files of 7703694 Original log message: Adding full bibliography for 7703694.cif. |
7703694.cif |
| 249107 | 2020-03-06 | cif/ Adding structures of 7703694 via cif-deposit CGI script. |
7703694.cif |
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Users of the data should acknowledge the original authors of the
structural data.