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Information card for entry 1543074
Preview
| Coordinates | 1543074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H31 B F4 N2 O3 |
|---|---|
| Calculated formula | C28 H31 B F4 N2 O3 |
| SMILES | [B](F)(F)(F)[F-].O(C)c1cccc2[n+](CCC)c3c4c(n(CCC)c5cccc(OC)c5c4c12)c(OC)cc3 |
| Title of publication | Functionalized cationic [4]helicenes with unique tuning of absorption, fluorescence and chiroptical properties up to the far-red range |
| Authors of publication | Delgado, I. Hernández; Pascal, S.; Wallabregue, A.; Duwald, R.; Besnard, C.; Guénée, L.; Nançoz, C.; Vauthey, E.; Tovar, R. C.; Lunkley, J. L.; Muller, G.; Lacour, J. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 7 |
| Pages of publication | 4685 |
| a | 7.8446 ± 0.0004 Å |
| b | 12.7594 ± 0.0007 Å |
| c | 13.7549 ± 0.0008 Å |
| α | 69.935 ± 0.005° |
| β | 78.524 ± 0.005° |
| γ | 82.802 ± 0.005° |
| Cell volume | 1264.91 ± 0.13 Å3 |
| Cell temperature | 180 ± 0.14 K |
| Ambient diffraction temperature | 180 ± 0.14 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0615 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1223 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 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. |
1543074.cif |
| 185110 | 2016-08-07 | cif/ Updating files of 1543067, 1543068, 1543069, 1543070, 1543071, 1543072, 1543073, 1543074, 1543075, 1543076 Original log message: Adding full bibliography for 1543067--1543076.cif. |
1543074.cif |
| 182002 | 2016-04-09 | cif/ Adding structures of 1543067, 1543068, 1543069, 1543070, 1543071, 1543072, 1543073, 1543074, 1543075, 1543076 via cif-deposit CGI script. |
1543074.cif |
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Users of the data should acknowledge the original authors of the
structural data.