Information card for entry 7213010

Structure parameters

• Chemical name: 6-Aza-2,3,9,10-tetramethyl-5,7,12,14-tetrathiapentacene
• 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 ų
• 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