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Information card for entry 4129770
Preview
| Coordinates | 4129770.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H58 |
|---|---|
| Calculated formula | C62 H58 |
| Title of publication | Unexpected Scholl Reaction of 6,7,13,14-Tetraarylbenzo[k]tetraphene: Selective Formation of Five-Membered Rings in Polycyclic Aromatic Hydrocarbons. |
| Authors of publication | Liu, Junzhi; Narita, Akimitsu; Osella, Silvio; Zhang, Wen; Schollmeyer, Dieter; Beljonne, David; Feng, Xinliang; Müllen, Klaus |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 8 |
| Pages of publication | 2602 - 2608 |
| a | 10.474 ± 0.002 Å |
| b | 15.073 ± 0.003 Å |
| c | 18.188 ± 0.004 Å |
| α | 90.659 ± 0.006° |
| β | 106.259 ± 0.006° |
| γ | 105.609 ± 0.006° |
| Cell volume | 2643.2 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.3213 |
| Residual factor for significantly intense reflections | 0.0948 |
| Weighted residual factors for significantly intense reflections | 0.2003 |
| Weighted residual factors for all reflections included in the refinement | 0.2929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.885 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129770.cif |
| 240427 | 2019-11-25 | cif/ Adding structures of 4129770 via cif-deposit CGI script. |
4129770.cif |
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Users of the data should acknowledge the original authors of the
structural data.