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Information card for entry 4127216
Preview
| Coordinates | 4127216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 1 |
|---|---|
| Chemical name | hexa-pery-hexabenzo[7]helicene peryleno[1',2',3':10,10a,1]phenanthro[9,8a,8-ab]perylene |
| Formula | C48 H24 |
| Calculated formula | C48 H24 |
| SMILES | c1ccc2cccc3c4cccc5c6cccc7c8cccc9c%10cccc%11c%12cccc%13cccc(c(c(c(c(c1c23)c45)c67)c89)c%10%11)c%12%13 |
| Title of publication | Hexa-peri-hexabenzo[7]helicene: Homogeneously π-Extended Helicene as a Primary Substructure of Helically Twisted Chiral Graphenes |
| Authors of publication | Nakakuki, Yusuke; Hirose, Takashi; Sotome, Hikaru; Miyasaka, Hiroshi; Matsuda, Kenji |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| a | 8.8337 ± 0.0007 Å |
| b | 10.0588 ± 0.0008 Å |
| c | 16.3246 ± 0.0015 Å |
| α | 91.209 ± 0.002° |
| β | 95.437 ± 0.002° |
| γ | 95.278 ± 0.002° |
| Cell volume | 1437.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1547 |
| Residual factor for significantly intense reflections | 0.0839 |
| Weighted residual factors for significantly intense reflections | 0.1684 |
| Weighted residual factors for all reflections included in the refinement | 0.199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4127216.cif |
| 207013 | 2018-03-20 | cif/ Adding structures of 4127216 via cif-deposit CGI script. |
4127216.cif |
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Users of the data should acknowledge the original authors of the
structural data.