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Information card for entry 4133786
Preview
| Coordinates | 4133786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H94 N6 Sc2 |
|---|---|
| Calculated formula | C68 H94 N6 Sc2 |
| SMILES | [Sc]12345([N](=C(N1C(C)C)CCCC)C(C)C)(/C(=C(/[n+]1c6c([n]([Sc]789%10%11([N](=C(N7C(C)C)CCCC)C(C)C)[c]7([c]9([c]%10([c]%11([c]87C)C)C)C)C)c7c1cccc7)cccc6)c1ccccc1)c1ccccc1)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C |
| Title of publication | Well-Defined Scandacyclopropenes: Synthesis, Structure, and Reactivity. |
| Authors of publication | Lv, Ze-Jie; Huang, Zhe; Shen, Jinghang; Zhang, Wen-Xiong; Xi, Zhenfeng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 51 |
| Pages of publication | 20547 - 20555 |
| a | 11.5768 ± 0.0003 Å |
| b | 15.0488 ± 0.0004 Å |
| c | 22.132 ± 0.0006 Å |
| α | 109.736 ± 0.002° |
| β | 92.258 ± 0.002° |
| γ | 91.702 ± 0.002° |
| Cell volume | 3622.66 ± 0.17 Å3 |
| Cell temperature | 179.99 ± 0.11 K |
| Ambient diffraction temperature | 179.99 ± 0.11 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0469 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246547 (current) | 2020-01-04 | cif/ Updating files of 4133782, 4133783, 4133784, 4133785, 4133786, 4133787, 4133788, 4133789, 4133790, 4133791 Original log message: Adding full bibliography for 4133782--4133791.cif. |
4133786.cif |
| 245274 | 2019-12-18 | cif/ Adding structures of 4133782, 4133783, 4133784, 4133785, 4133786, 4133787, 4133788, 4133789, 4133790, 4133791 via cif-deposit CGI script. |
4133786.cif |
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Users of the data should acknowledge the original authors of the
structural data.