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Information card for entry 1546763
Preview
| Coordinates | 1546763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H10 Br2 F2 |
|---|---|
| Calculated formula | C22 H10 Br2 F2 |
| SMILES | Brc1c2c(c(F)cc1)c1c(ccc3c1c1c(F)ccc(Br)c1cc3)cc2 |
| Title of publication | Configurational Stability of [5]Helicenes. |
| Authors of publication | Ravat, Prince; Hinkelmann, Rahel; Steinebrunner, David; Prescimone, Alessandro; Bodoky, Ina; Juríček, Michal |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 14 |
| Pages of publication | 3707 - 3710 |
| a | 8.9382 ± 0.0008 Å |
| b | 12.8773 ± 0.0012 Å |
| c | 14.7873 ± 0.0014 Å |
| α | 90.81 ± 0.004° |
| β | 94.233 ± 0.003° |
| γ | 99.34 ± 0.003° |
| Cell volume | 1674.3 ± 0.3 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0617 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for all reflections | 0.1696 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.1696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0183 |
| 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. |
1546763.cif |
| 199564 | 2017-08-05 | cif/ Adding structures of 1546763 via cif-deposit CGI script. |
1546763.cif |
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Users of the data should acknowledge the original authors of the
structural data.