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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) |
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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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