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Information card for entry 1548857
Preview
| Coordinates | 1548857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H34 N4 O4 |
|---|---|
| Calculated formula | C46 H34 N4 O4 |
| SMILES | O(c1ccc(N(c2ccc(OC)cc2)c2cc3c4cc(C#N)c(c5c(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc(c3cc2)c45)C#N)cc1)C |
| Title of publication | Fluoranthene-based dopant-free hole transporting materials for efficient perovskite solar cells. |
| Authors of publication | Sun, Xianglang; Xue, Qifan; Zhu, Zonglong; Xiao, Qi; Jiang, Kui; Yip, Hin-Lap; Yan, He; Li, Zhong'an |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 2698 - 2704 |
| a | 14.1565 ± 0.0018 Å |
| b | 17.917 ± 0.002 Å |
| c | 14.4208 ± 0.0018 Å |
| α | 90° |
| β | 99.826 ± 0.002° |
| γ | 90° |
| Cell volume | 3604.1 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0899 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1487 |
| Weighted residual factors for all reflections included in the refinement | 0.1833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1548857.cif |
| 228639 | 2019-11-17 | cif/ Updating files of 1548856, 1548857, 1548858 Original log message: Adding full bibliography for 1548856--1548858.cif. |
1548857.cif |
| 206095 | 2018-02-03 | cif/ Adding structures of 1548856, 1548857, 1548858 via cif-deposit CGI script. |
1548857.cif |
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Users of the data should acknowledge the original authors of the
structural data.