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Information card for entry 1570887
Preview
| Coordinates | 1570887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H50 Cl2 O |
|---|---|
| Calculated formula | C53 H50 Cl2 O |
| SMILES | ClCCCl.O1c2c(cc(cc2c2c3c(cc4c2cccc4)cccc3)C(C)(C)C)C(c2cc(cc(c12)c1c2c(cc3c1cccc3)cccc2)C(C)(C)C)(C)C |
| Title of publication | Controllable π-π coupling of intramolecular dimer models in aggregated states. |
| Authors of publication | Liao, Qiuyan; Li, Aisen; Huang, Arui; Wang, Jiaqiang; Chang, Kai; Li, Hehua; Yao, Pengfei; Zhong, Cheng; Xie, Peidong; Wang, Jinfeng; Li, Zhen; Li, Qianqian |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 12 |
| Pages of publication | 4364 - 4373 |
| a | 12.8218 ± 0.0002 Å |
| b | 13.0029 ± 0.0002 Å |
| c | 15.1355 ± 0.0002 Å |
| α | 93.833 ± 0.001° |
| β | 114.434 ± 0.001° |
| γ | 108.369 ± 0.001° |
| Cell volume | 2122.79 ± 0.06 Å3 |
| Cell temperature | 288 ± 0.1 K |
| Ambient diffraction temperature | 288 ± 0.1 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 | 0.0692 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1942 |
| Weighted residual factors for all reflections included in the refinement | 0.1982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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 |
|---|---|---|---|
| 290864 (current) | 2024-04-05 | cif/ Updating files of 1570870, 1570871, 1570872, 1570873, 1570874, 1570875, 1570876, 1570877, 1570878, 1570879, 1570880, 1570881, 1570882, 1570883, 1570884, 1570885, 1570886, 1570887, 1570888, 1570889, 1570890, 1570891 Original log message: Adding full bibliography for 1570870--1570891.cif. |
1570887.cif |
| 289291 | 2024-02-03 | cif/ Adding structures of 1570870, 1570871, 1570872, 1570873, 1570874, 1570875, 1570876, 1570877, 1570878, 1570879, 1570880, 1570881, 1570882, 1570883, 1570884, 1570885, 1570886, 1570887, 1570888, 1570889, 1570890, 1570891 via cif-deposit CGI script. |
1570887.cif |
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Users of the data should acknowledge the original authors of the
structural data.