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Information card for entry 4122591
Preview
| Coordinates | 4122591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H16 O2 |
|---|---|
| Calculated formula | C26 H16 O2 |
| SMILES | Oc1ccc2c(c3c4c5c6c(cccc6)ccc5ccc4ccc3cc2)c1O |
| 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 | 9.8979 ± 0.0012 Å |
| b | 16.1975 ± 0.0017 Å |
| c | 21.268 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3409.7 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0938 |
| Residual factor for significantly intense reflections | 0.085 |
| Weighted residual factors for significantly intense reflections | 0.2329 |
| Weighted residual factors for all reflections included in the refinement | 0.2393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4122591.cif |
| 127067 | 2014-11-12 | cif/ Updating files of 4122590, 4122591 Original log message: Adding full bibliography for 4122590--4122591.cif. |
4122591.cif |
| 123299 | 2014-09-07 | cif/ Adding structures of 4122591 via cif-deposit CGI script. |
4122591.cif |
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