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Information card for entry 7213010
Preview
Coordinates | 7213010.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 6-Aza-2,3,9,10-tetramethyl-5,7,12,14-tetrathiapentacene |
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Formula | C21 H17 N S4 |
Calculated formula | C21 H17 N S4 |
SMILES | c1c(c(cc2c1sc1nc3c(cc1s2)sc1cc(c(cc1s3)C)C)C)C |
Title of publication | Methyl- and methoxy-substituted di[1,4]benzodithiio[2,3-b:2,3-e]pyridines as new electron donor compounds: synthesis, molecular structure, electrochemical properties, and EPR studies |
Authors of publication | Bueno, B.; Esteve, B.; Irurre, J.; Brillas, E.; Torrelles, X.; Rius, J.; Alvarez-Larena, A.; Piniella, J. F.; Alemán, C.; Juliá, L. |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 1999 |
Journal issue | 7 |
Pages of publication | 1503 |
a | 8.1 ± 0.001 Å |
b | 12.52 ± 0.003 Å |
c | 18.733 ± 0.003 Å |
α | 90° |
β | 95.22 ± 0.01° |
γ | 90° |
Cell volume | 1891.9 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0689 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for all reflections | 0.0913 |
Weighted residual factors for significantly intense reflections | 0.0875 |
Goodness-of-fit parameter for all reflections | 0.913 |
Goodness-of-fit parameter for significantly intense reflections | 1.102 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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