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Information card for entry 7127381
Preview
| Coordinates | 7127381.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H46 B Br F3 N5 O4 S Zn |
|---|---|
| Calculated formula | C28 H46 B Br F3 N5 O4 S Zn |
| SMILES | Cc1cccc2c3cc(C(C)(C)C)n4CC[B]5(C6CCCC5CCC6)[NH2][NH2][Zn]([n]12)([n]34)Br.C(F)(F)(F)S(=O)(=O)[O-].C1CCCO1 |
| 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 | 11.5579 ± 0.0007 Å |
| b | 12.4732 ± 0.0008 Å |
| c | 14.2722 ± 0.0009 Å |
| α | 106.92 ± 0.002° |
| β | 101.436 ± 0.002° |
| γ | 113.029 ± 0.002° |
| Cell volume | 1693.95 ± 0.19 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
7127381.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. |
7127381.cif |
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Users of the data should acknowledge the original authors of the
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