Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7127374
Preview
| Coordinates | 7127374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H40 B Br F3 N5 O3 S Zn |
|---|---|
| Calculated formula | C25 H40 B Br F3 N5 O3 S Zn |
| SMILES | Br[Zn]12[n]3c(C)cccc3c3[n]1n(c(c3)C(C)(C)C)CCC[B]1([NH2][NH2]2)C2CCCC1CCC2.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Mobility of Lewis acids within the secondary coordination sphere: toward a model for cooperative substrate binding. |
| Authors of publication | Kiernicki, John J.; Norwine, Emily E.; Lovasz, Myles A.; Zeller, Matthias; Szymczak, Nathaniel K. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 86 |
| Pages of publication | 13105 - 13108 |
| a | 11.9524 ± 0.0006 Å |
| b | 11.9577 ± 0.0006 Å |
| c | 12.1827 ± 0.0007 Å |
| α | 107.294 ± 0.0019° |
| β | 93.865 ± 0.002° |
| γ | 110.961 ± 0.0018° |
| Cell volume | 1522.69 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0574 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260597 (current) | 2021-01-07 | cif/ Updating files of 7127369, 7127370, 7127371, 7127372, 7127373, 7127374, 7127375, 7127376, 7127377, 7127378, 7127379, 7127380, 7127381 Original log message: Adding full bibliography for 7127369--7127381.cif. |
7127374.cif |
| 257190 | 2020-10-06 | cif/ Adding structures of 7127369, 7127370, 7127371, 7127372, 7127373, 7127374, 7127375, 7127376, 7127377, 7127378, 7127379, 7127380, 7127381 via cif-deposit CGI script. |
7127374.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.