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Information card for entry 1557489
Preview
| Coordinates | 1557489.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [5]TH |
|---|---|
| Formula | C23 H12 N2 O6 S3 |
| Calculated formula | C23 N2 O6 S3 |
| SMILES | s1ccc2c1ccc1sc3c(c21)c1c(scc1)cc3.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | Structure of the 1:1 Charge-Transfer Complex between Trithia[5]heterohelicene and 3,5-Dinitrobenzoic Acid. Deformation of Helicene Molecules in Crystals |
| Authors of publication | Yamada, Koh-ichi; Oguma, Eiji; Nakagawa, Hiroko; Kawazura, Hiroshi; Miyamae, Hiroshi |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1996 |
| Journal volume | 50 |
| Pages of publication | 438 - 442 |
| a | 29.873 ± 0.005 Å |
| b | 7.662 ± 0.002 Å |
| c | 9.192 ± 0.002 Å |
| α | 90° |
| β | 91.75 ± 0.02° |
| γ | 90° |
| Cell volume | 2102.9 ± 0.8 Å3 |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249079 (current) | 2020-03-05 | cif/ Adding structures of 1557489 via cif-deposit CGI script. |
1557489.cif |
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