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Information card for entry 1543164
Preview
| Coordinates | 1543164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 1 |
|---|---|
| Chemical name | 2,2',13,13'-tetra-tert-butyl-11,11'-bibenzo[b]perylenyl |
| Formula | C71 H66 |
| Calculated formula | C71 H66 |
| SMILES | c1(cc(cc2c3cc(cc4c3c(cc12)c1cccc2cccc4c12)C(C)(C)C)C(C)(C)C)c1cc(cc2c3cc(cc4c5cccc6cccc(c(cc12)c34)c56)C(C)(C)C)C(C)(C)C.c1(ccccc1)C |
| Title of publication | Synthesis and Photophysical Properties of a 13,13'-Bibenzo[b]perylenyl Derivative as a π-Extended 1,1'-Binaphthyl Analog. |
| Authors of publication | Uchida, Yosuke; Hirose, Takashi; Nakashima, Takuya; Kawai, Tsuyoshi; Matsuda, Kenji |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 2118 - 2121 |
| a | 11.5438 ± 0.0012 Å |
| b | 13.25 ± 0.0013 Å |
| c | 19.248 ± 0.002 Å |
| α | 84.314 ± 0.002° |
| β | 82.576 ± 0.003° |
| γ | 64.917 ± 0.002° |
| Cell volume | 2640.9 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1067 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.2229 |
| Weighted residual factors for all reflections included in the refinement | 0.2649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71075 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. |
1543164.cif |
| 184999 | 2016-08-05 | cif/ Updating files of 1543164 Original log message: Adding full bibliography for 1543164.cif. |
1543164.cif |
| 182287 | 2016-04-28 | cif/ Adding structures of 1543164 via cif-deposit CGI script. |
1543164.cif |
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