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Information card for entry 1557764
Preview
| Coordinates | 1557764.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H39 B F20 N2 |
|---|---|
| Calculated formula | C64 H39 B F20 N2 |
| SMILES | Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.n1(c([n+](cc1)c1c(cc(cc1C)C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C |
| Title of publication | SET processes in Lewis acid‒base reactions: the tritylation of N-heterocyclic carbenes |
| Authors of publication | Dong, Zhaowen; Pezzato, Cristian; Sienkiewicz, Andrzej; Scopelliti, Rosario; Fadaei-Tirani, Farzaneh; Severin, Kay |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 29 |
| Pages of publication | 7615 - 7618 |
| a | 18.0482 ± 0.0003 Å |
| b | 18.05071 ± 0.00019 Å |
| c | 34.8012 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11337.6 ± 0.3 Å3 |
| Cell temperature | 140 ± 0.1 K |
| Ambient diffraction temperature | 140 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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 |
|---|---|---|---|
| 257282 (current) | 2020-10-06 | cif/ Updating files of 1557761, 1557762, 1557763, 1557764 Original log message: Adding full bibliography for 1557761--1557764.cif. |
1557764.cif |
| 254937 | 2020-08-06 | cif/ Updating files of 1557761, 1557762, 1557763, 1557764 Original log message: Adding full bibliography for 1557761--1557764.cif. |
1557764.cif |
| 250577 | 2020-04-10 | cif/ Adding structures of 1557761, 1557762, 1557763, 1557764 via cif-deposit CGI script. |
1557764.cif |
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Users of the data should acknowledge the original authors of the
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