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Information card for entry 1556885
Preview
| Coordinates | 1556885.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H46 F6 N5 O2 P |
|---|---|
| Calculated formula | C61 H46 F6 N5 O2 P |
| SMILES | c12c3cc4N(c5ccccc5)c5ccccc5C(=O)c4cc3ccc1N(CCC)c1c3c(ccc1)N(c1c([C+]23)c2c(cc1)cc1c(c2)N(c2ccccc2)c2ccccc2C1=O)CCC.[P](F)(F)(F)(F)(F)[F-].C(#N)C |
| Title of publication | Merging polyacenes and cationic helicenes: from weak to intense chiroptical properties in the far red region |
| Authors of publication | Duwald, Romain; Bosson, Johann; Pascal, Simon; Grass, Stéphane; Zinna, Francesco; Besnard, Céline; Di Bari, Lorenzo; Jacquemin, Denis; Lacour, Jérôme |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 4 |
| Pages of publication | 1165 - 1169 |
| a | 27.6234 ± 0.0011 Å |
| b | 16.7146 ± 0.0005 Å |
| c | 21.7661 ± 0.0009 Å |
| α | 90° |
| β | 106.545 ± 0.004° |
| γ | 90° |
| Cell volume | 9633.6 ± 0.7 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0921 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1332 |
| Weighted residual factors for all reflections included in the refinement | 0.1556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257315 (current) | 2020-10-06 | cif/ Updating files of 1556884, 1556885, 1556886 Original log message: Adding full bibliography for 1556884--1556886.cif. |
1556885.cif |
| 247637 | 2020-02-04 | cif/ Updating files of 1556884, 1556885, 1556886 Original log message: Adding full bibliography for 1556884--1556886.cif. |
1556885.cif |
| 246361 | 2020-01-01 | cif/ Adding structures of 1556884, 1556885, 1556886 via cif-deposit CGI script. |
1556885.cif |
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Users of the data should acknowledge the original authors of the
structural data.