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Information card for entry 4003854
Preview
| Coordinates | 4003854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H38 Br2 N4 O4 S4 |
|---|---|
| Calculated formula | C30 H38 Br2 N4 O4 S4 |
| Title of publication | High-Performance Organic Semiconducting Polymers by a Resonance-Assisted Hydrogen Bonding Approach |
| Authors of publication | Liu, Bingyong; Li, Jing; Zeng, Wenwu; Yang, Wei; Yan, Hui; Li, Da-cheng; Zhou, Yinhua; Gao, Xike; Zhang, Qing |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2021 |
| Journal volume | 33 |
| Journal issue | 2 |
| Pages of publication | 580 - 588 |
| a | 4.9878 ± 0.0004 Å |
| b | 9.7409 ± 0.0008 Å |
| c | 19.1522 ± 0.0017 Å |
| α | 101.842 ± 0.003° |
| β | 94.838 ± 0.003° |
| γ | 103.9 ± 0.002° |
| Cell volume | 875.26 ± 0.13 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1619 |
| Weighted residual factors for all reflections included in the refinement | 0.1673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003854.cif |
| 261498 | 2021-02-04 | cif/ Updating files of 4003853, 4003854 Original log message: Adding full bibliography for 4003853--4003854.cif. |
4003854.cif |
| 260586 | 2021-01-07 | cif/ Adding structures of 4003854 via cif-deposit CGI script. |
4003854.cif |
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Users of the data should acknowledge the original authors of the
structural data.