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Information card for entry 1557120
Preview
| Coordinates | 1557120.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H51 B Cl2 F24 N5 Rh |
|---|---|
| Calculated formula | C60 H51 B Cl2 F24 N5 Rh |
| SMILES | [C]1(#[C](C(C)(C)C)[Rh]231=C1N(Cc4[n]3c(CN3C=2N(C=C3)C)ccc4)C=CN1C)/C=C/C(C)(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C(Cl)Cl |
| Title of publication | A shape changing tandem Rh(CNC) catalyst: preparation of bicyclo[4.2.0]octa-1,5,7-trienes from terminal aryl alkynes. |
| Authors of publication | Storey, Caroline M.; Kalpokas, Audrius; Gyton, Matthew R.; Krämer, Tobias; Chaplin, Adrian B. |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 2051 - 2057 |
| a | 19.4406 ± 0.0003 Å |
| b | 17.1714 ± 0.0003 Å |
| c | 19.516 ± 0.0003 Å |
| α | 90° |
| β | 103.079 ± 0.0016° |
| γ | 90° |
| Cell volume | 6345.86 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0415 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250220 (current) | 2020-04-05 | cif/ Updating files of 1557116, 1557117, 1557118, 1557119, 1557120, 1557121, 1557122 Original log message: Adding full bibliography for 1557116--1557122.cif. |
1557120.cif |
| 248870 | 2020-03-05 | cif/ Updating files of 1557116, 1557117, 1557118, 1557119, 1557120, 1557121, 1557122 Original log message: Adding full bibliography for 1557116--1557122.cif. |
1557120.cif |
| 247104 | 2020-01-23 | cif/ Adding structures of 1557116, 1557117, 1557118, 1557119, 1557120, 1557121, 1557122 via cif-deposit CGI script. |
1557120.cif |
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Users of the data should acknowledge the original authors of the
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