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Information card for entry 1560213
Preview
| Coordinates | 1560213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H18 N2 |
|---|---|
| Calculated formula | C30 H18 N2 |
| SMILES | [nH]1c2c(c3c(cc2)cccc3)c2c3c4c5c6ccccc6ccc5[nH]c4ccc3ccc12 |
| Title of publication | Asymmetric systematic synthesis, structures, and (chir)optical properties of a series of dihetero[8]helicenes |
| Authors of publication | Yanagi, Tomoyuki; Tanaka, Takayuki; Yorimitsu, Hideki |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 2784 - 2793 |
| a | 15.9958 ± 0.0001 Å |
| b | 15.9492 ± 0.0001 Å |
| c | 7.8148 ± 0.0001 Å |
| α | 90° |
| β | 91.516 ± 0.001° |
| γ | 90° |
| Cell volume | 1993.02 ± 0.03 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560213.cif |
| 263683 | 2021-04-05 | cif/ Updating files of 1560212, 1560213, 1560214, 1560215, 1560216, 1560217 Original log message: Adding full bibliography for 1560212--1560217.cif. |
1560213.cif |
| 261314 | 2021-01-30 | cif/ Adding structures of 1560212, 1560213, 1560214, 1560215, 1560216, 1560217 via cif-deposit CGI script. |
1560213.cif |
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Users of the data should acknowledge the original authors of the
structural data.