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Information card for entry 1571054
Preview
| Coordinates | 1571054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H88 O8 S4 |
|---|---|
| Calculated formula | C80 H88 O8 S4 |
| Title of publication | From π-conjugated macrocycles to heterocycloarenes based on benzo[2,1-<i>b</i>:3,4-<i>b</i>']dithiophene (BDTh): size- and geometry-dependent host-guest properties. |
| Authors of publication | An, Dongyue; Zhang, Rong; Zhu, Jiangyu; Wang, Teng; Zhao, Yan; Lu, Xuefeng; Liu, Yunqi |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 12 |
| Pages of publication | 4590 - 4601 |
| a | 20.6949 ± 0.0008 Å |
| b | 21.4736 ± 0.0008 Å |
| c | 37.0898 ± 0.0017 Å |
| α | 86.138 ± 0.003° |
| β | 75.416 ± 0.003° |
| γ | 77.503 ± 0.002° |
| Cell volume | 15572 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1787 |
| Residual factor for significantly intense reflections | 0.098 |
| Weighted residual factors for significantly intense reflections | 0.2582 |
| Weighted residual factors for all reflections included in the refinement | 0.3229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290873 (current) | 2024-04-05 | cif/ Updating files of 1571054, 1571055, 1571056, 1571057 Original log message: Adding full bibliography for 1571054--1571057.cif. |
1571054.cif |
| 289915 | 2024-02-22 | cif/ Adding structures of 1571054, 1571055, 1571056, 1571057 via cif-deposit CGI script. |
1571054.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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Users of the data should acknowledge the original authors of the
structural data.