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Information card for entry 4515158
Preview
| Coordinates | 4515158.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H19 N O S |
|---|---|
| Calculated formula | C18 H19 N O S |
| SMILES | S(C(C)C)C1N(C(=O)c2c(c3c1cccc3)cccc2)C |
| Title of publication | Regulation of Axial Chirality through Dynamic Covalent Bond Constrained Biaryls. |
| Authors of publication | Zheng, Hao; Ni, Cailing; Chen, Hang; Zha, Daijun; Hai, Yu; Ye, Hebo; You, Lei |
| Journal of publication | ACS omega |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 10273 - 10278 |
| a | 12.22 ± 0.004 Å |
| b | 12.058 ± 0.003 Å |
| c | 12.183 ± 0.004 Å |
| α | 90° |
| β | 118.155 ± 0.004° |
| γ | 90° |
| Cell volume | 1582.7 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220262 (current) | 2019-10-28 | cif/ Adding structures of 4515154, 4515155, 4515156, 4515157, 4515158, 4515159, 4515160 via cif-deposit CGI script. |
4515158.cif |
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Users of the data should acknowledge the original authors of the
structural data.