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Information card for entry 4122590
Preview
| Coordinates | 4122590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H15 Cl3 O2 |
|---|---|
| Calculated formula | C27 H15 Cl3 O2 |
| SMILES | O=C1C(=O)C=Cc2c1c1c(cc2)ccc2c1c1c(cc2)ccc2c1cccc2.ClC(Cl)Cl |
| Title of publication | Helicene quinones: redox-triggered chiroptical switching and chiral recognition of the semiquinone radical anion lithium salt by electron nuclear double resonance spectroscopy. |
| Authors of publication | Schweinfurth, David; Zalibera, Michal; Kathan, Michael; Shen, Chengshuo; Mazzolini, Marcella; Trapp, Nils; Crassous, Jeanne; Gescheidt, Georg; Diederich, François |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 37 |
| Pages of publication | 13045 - 13052 |
| a | 8.1039 ± 0.0003 Å |
| b | 19.8611 ± 0.0006 Å |
| c | 14.8094 ± 0.0005 Å |
| α | 90° |
| β | 119.708 ± 0.002° |
| γ | 90° |
| Cell volume | 2070.31 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179027 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/25. |
4122590.cif |
| 127067 | 2014-11-12 | cif/ Updating files of 4122590, 4122591 Original log message: Adding full bibliography for 4122590--4122591.cif. |
4122590.cif |
| 123298 | 2014-09-07 | cif/ Adding structures of 4122590 via cif-deposit CGI script. |
4122590.cif |
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Users of the data should acknowledge the original authors of the
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