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Information card for entry 4126196
Preview
| Coordinates | 4126196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H44 Br2 N2 O2 S4 |
|---|---|
| Calculated formula | C38 H44 Br2 N2 O2 S4 |
| Title of publication | para-Azaquinodimethane: A Compact Quinodimethane Variant as an Ambient Stable Building Block for High-Performance Low Band Gap Polymers. |
| Authors of publication | Liu, Xuncheng; He, Bo; Anderson, Christopher L.; Kang, Jun; Chen, Teresa; Chen, Jinxiang; Feng, Shizhen; Zhang, Lianjie; Kolaczkowski, Matthew A.; Teat, Simon J.; Brady, Michael A.; Zhu, Chenhui; Wang, Lin-Wang; Chen, Junwu; Liu, Yi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 24 |
| Pages of publication | 8355 - 8363 |
| a | 5.5076 ± 0.0003 Å |
| b | 11.903 ± 0.0007 Å |
| c | 14.5103 ± 0.0008 Å |
| α | 86.927 ± 0.003° |
| β | 81.604 ± 0.003° |
| γ | 76.84 ± 0.003° |
| Cell volume | 916.14 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126196.cif |
| 200662 | 2017-09-12 | cif/ Updating files of 4126195, 4126196 Original log message: Adding full bibliography for 4126195--4126196.cif. |
4126196.cif |
| 197622 | 2017-06-08 | cif/ Adding structures of 4126196 via cif-deposit CGI script. |
4126196.cif |
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Users of the data should acknowledge the original authors of the
structural data.