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Information card for entry 1548581
Preview
| Coordinates | 1548581.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C81 H68 N4 O8 |
|---|---|
| Calculated formula | C81 H68 N4 O8 |
| SMILES | O(c1ccc(N(c2cc3C4(c5c(ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)c5)c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc45)c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4c3cc2)c2ccc(OC)cc2)cc1)C |
| Title of publication | Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier transport via mesoscale ordering |
| Authors of publication | Dong Shi; Xiang Qin; Yuan Li; Yao He; Cheng Zhong; Jun Pan; Huanli Dong; Wei Xu; Tao Li; Wenping Hu; Jean-Luc Bredas; Osman M. Bakr |
| Journal of publication | Science Advances |
| Year of publication | 2016 |
| Journal volume | 2 |
| Pages of publication | 1501491 |
| a | 13.6605 ± 0.0017 Å |
| b | 14.7195 ± 0.0018 Å |
| c | 17.277 ± 0.002 Å |
| α | 86.231 ± 0.005° |
| β | 68.978 ± 0.005° |
| γ | 80.007 ± 0.005° |
| Cell volume | 3193.5 ± 0.7 Å3 |
| Cell temperature | 140 K |
| Ambient diffraction temperature | 143.99 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 | 0.0445 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0467 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548581.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1548581.cif |
| 204685 | 2018-01-03 | cif/ Adding structures of 1548581 via cif-deposit CGI script. |
1548581.cif |
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Users of the data should acknowledge the original authors of the
structural data.