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Information card for entry 4003385
Preview
| Coordinates | 4003385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H86.96 N4 O4 S4 |
|---|---|
| Calculated formula | C66 H86.962 N4 O4 S4 |
| Title of publication | Conjugated Oligomers with Stable Radical Substituents: Synthesis, Single Crystal Structures, Electronic Structure, and Excited State Dynamics |
| Authors of publication | Huang, Yiming; Xu, Zihao; Jin, Shijian; Li, Chenyang; Warncke, Kurt; Evangelista, Francesco A.; Lian, Tianquan; Egap, Eilaf |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2018 |
| Journal volume | 30 |
| Journal issue | 21 |
| Pages of publication | 7840 |
| a | 81.554 ± 0.003 Å |
| b | 81.554 ± 0.003 Å |
| c | 7.1811 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 41363 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1855 |
| Residual factor for significantly intense reflections | 0.1385 |
| Weighted residual factors for significantly intense reflections | 0.3827 |
| Weighted residual factors for all reflections included in the refinement | 0.4171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.524 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231559 (current) | 2019-11-22 | cif/ Adding structures of 4003385 via cif-deposit CGI script. |
4003385.cif |
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