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Information card for entry 1557489
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Coordinates | 1557489.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | [5]TH |
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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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