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Information card for entry 1557367
Preview
| Coordinates | 1557367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5,8,11,14-tetrathia[9]helicene:(TCNQ) |
|---|---|
| Formula | C42 H18 N4 S4 |
| Calculated formula | C42 N4 S4 |
| SMILES | c1c2c3c4c(ccc3sc2ccc1)sc1ccc2c(c41)c1c(s2)ccc2sc3ccccc3c12.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N |
| Title of publication | Thiaheterohelicenes. 3. Donor Properties of a Series of Benzene-Capped Thiaheterohelicenes. Structure of a Tetrathianonahelicene and its TCNQ Salt |
| Authors of publication | Larsen, Jan; Dolbecq, Anne; Bechgaard, Klaus |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1996 |
| Journal volume | 50 |
| Pages of publication | 83 - 89 |
| a | 20.049 ± 0.005 Å |
| b | 15.258 ± 0.003 Å |
| c | 10.96 ± 0.001 Å |
| α | 90° |
| β | 103.78 ± 0.02° |
| γ | 90° |
| Cell volume | 3256.2 ± 1.1 Å3 |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.049 |
| 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 |
|---|---|---|---|
| 248370 (current) | 2020-02-21 | cif/ Updating files of 1557367 Original log message: z coordinate of C2 sign changed from + to - |
1557367.cif |
| 248369 | 2020-02-21 | cif/ Adding structures of 1557367 via cif-deposit CGI script. |
1557367.cif |
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