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Information card for entry 1562298
Preview
| Coordinates | 1562298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H23 N O3 |
|---|---|
| Calculated formula | C22 H23 N O3 |
| SMILES | O(c1cc2CC(/C(c2c(c1OC)C)=C1\C(=O)N(c2ccccc12)C)C)C |
| Title of publication | Effect of charge-transfer enhancement on the efficiency and rotary mechanism of an oxindole-based molecular motor |
| Authors of publication | Pooler, Daisy Rose Sherwood; Pierron, Robin; Crespi, Stefano; Costil, Romain; Pfeifer, Lukas; Léonard, Jérémie; Olivucci, Massimo; Feringa, Ben L. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 17.998 ± 0.0005 Å |
| b | 9.6252 ± 0.0002 Å |
| c | 20.8083 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3604.71 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264709 (current) | 2021-04-30 | cif/ Adding structures of 1562298 via cif-deposit CGI script. |
1562298.cif |
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