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Information card for entry 7116239
Preview
| Coordinates | 7116239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37.5 H33.5 F6 N2.5 O8 S2 |
|---|---|
| Calculated formula | C37.5 H33.5 F6 N2.5 O8 S2 |
| SMILES | O(c1ccc(/C=C/c2cc3[n+](cc2)CCc2c(c(c4CC[n+]5ccc6ccccc6c5c4c32)C)C)cc1)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].N(=O)(=O)C |
| Title of publication | Functional helquats: helical cationic dyes with marked, switchable chiroptical properties in the visible region. |
| Authors of publication | Reyes-Gutiérrez, Paul E; Jirásek, Michael; Severa, Lukáš; Novotná, Pavlína; Koval, Dušan; Sázelová, Petra; Vávra, Jan; Meyer, Andreas; Císařová, Ivana; Šaman, David; Pohl, Radek; Štěpánek, Petr; Slavíček, Petr; Coe, Benjamin J.; Hájek, Miroslav; Kašička, Václav; Urbanová, Marie; Teplý, Filip |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 9 |
| Pages of publication | 1583 - 1586 |
| a | 12.8456 ± 0.0003 Å |
| b | 13.7518 ± 0.0003 Å |
| c | 21.796 ± 0.0004 Å |
| α | 75.143 ± 0.001° |
| β | 84.454 ± 0.001° |
| γ | 87.583 ± 0.001° |
| Cell volume | 3703.52 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0732 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182989 (current) | 2016-05-17 | Fixing some Z values and formulae |
7116239.cif |
| 180276 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62. |
7116239.cif |
| 130950 | 2015-02-04 | cif/ Updating files of 7116236, 7116237, 7116238, 7116239, 7116240, 7116241, 7116242, 7116243, 7116244, 7116245, 7116246, 7116247, 7116248, 7116249 Original log message: Adding full bibliography for 7116236--7116249.cif. |
7116239.cif |
| 129315 | 2015-01-03 | cif/ Adding structures of 7116236, 7116237, 7116238, 7116239, 7116240, 7116241, 7116242, 7116243, 7116244, 7116245, 7116246, 7116247, 7116248, 7116249 via cif-deposit CGI script. |
7116239.cif |
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Users of the data should acknowledge the original authors of the
structural data.