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Information card for entry 1559104
Preview
| Coordinates | 1559104.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C154 H176 Br4 F8 N8 O8 Si4 |
|---|---|
| Calculated formula | C154 H176 Br4 F8 N8 O8 Si4 |
| SMILES | C1(=O)c2c(c(c3C(=O)N(C(=O)c4c5nc6c(nc5c(C(=O)N1CCCCCCCC)c2c34)[C@@H]1c2c(c3cc4c(F)c(F)c(F)c(F)c4cc3c(c2[C@H]6[C@H]2c3nc4c(c5C(=O)N(C(=O)c6c(c(c7C(=O)N(C(=O)c4c7c56)CCCCCCCC)Br)Br)CCCCCCCC)nc3[C@@H]1c1c2c(c2cc3c(F)c(F)c(F)c(F)c3cc2c1C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)CCCCCCCC)Br)Br.c1(ccccc1)C.c1(ccccc1)C |
| Title of publication | Regiocontrolled Dimerization of Asymmetric Diazaheptacene Derivatives Toward X-shaped Porous Semiconductors |
| Authors of publication | Zhang , Guowei; Zhang, Lei; Lv, Aifeng; Yang, Xingzhou; Zheng, Yonghao; Gu, Wen; Xue, Ning |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 26.37 ± 0.002 Å |
| b | 26.4347 ± 0.001 Å |
| c | 24.2245 ± 0.0019 Å |
| α | 90° |
| β | 120.504 ± 0.008° |
| γ | 90° |
| Cell volume | 14549 ± 2 Å3 |
| Cell temperature | 169.99 ± 0.13 K |
| Ambient diffraction temperature | 169.99 ± 0.13 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1675 |
| Residual factor for significantly intense reflections | 0.1345 |
| Weighted residual factors for significantly intense reflections | 0.347 |
| Weighted residual factors for all reflections included in the refinement | 0.3635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.092 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559104.cif |
| 256483 | 2020-09-17 | cif/ Adding structures of 1559103, 1559104, 1559105 via cif-deposit CGI script. |
1559104.cif |
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Users of the data should acknowledge the original authors of the
structural data.