Information card for entry 7213009

Structure parameters

• Formula: C21 H17 N O4 S4
• Calculated formula: C21 H17 N O4 S4
• 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: 4.881 ± 0.001 Å
• b: 9.764 ± 0.001 Å
• c: 11.582 ± 0.001 Å
• α: 70.542 ± 0.008°
• β: 88.603 ± 0.008°
• γ: 85.52 ± 0.008°
• Cell volume: 518.86 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections: 0.1155
• Weighted residual factors for significantly intense reflections: 0.1077
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.239
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No