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Information card for entry 7227334
Preview
| Coordinates | 7227334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [6]helicene - PhF6 complex |
|---|---|
| Formula | C32 H16 F6 |
| Calculated formula | C32 H16 F6 |
| SMILES | c1cccc2ccc3ccc4c(c3c12)c1c(ccc2ccccc12)cc4.Fc1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations. |
| Authors of publication | Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 4 |
| Pages of publication | 2900 - 2907 |
| a | 7.4459 ± 0.0004 Å |
| b | 17.9293 ± 0.0009 Å |
| c | 17.1981 ± 0.001 Å |
| α | 90° |
| β | 98.529 ± 0.002° |
| γ | 90° |
| Cell volume | 2270.6 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| 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 | 0.0474 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for all reflections | 0.0943 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0302 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227334.cif |
| 191760 | 2017-02-04 | cif/ Updating files of 7227334, 7227335, 7227336, 7227337, 7227338 Original log message: Adding full bibliography for 7227334--7227338.cif. |
7227334.cif |
| 189814 | 2017-01-04 | cif/ Adding structures of 7227334, 7227335, 7227336, 7227337, 7227338 via cif-deposit CGI script. |
7227334.cif |
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Users of the data should acknowledge the original authors of the
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