Information card for entry 1553766

Structure parameters

• Formula: C18 H17 N S3
• Calculated formula: C18 H17 N S3
• SMILES: s1ccc2N(c3c(Sc12)scc3)c1ccc(cc1)C(C)(C)C
• Title of publication: Radical cation and dication of a 4H-dithieno[2,3-b:3′,2′-e][1,4]-thiazine
• Authors of publication: Schneeweis, Arno; Neidlinger, Andreas; Reiss, Guido J.; Frank, Walter; Heinze, Katja; Müller, Thomas J. J.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 839
• a: 12.112 ± 0.003 Å
• b: 13.064 ± 0.003 Å
• c: 13.586 ± 0.003 Å
• α: 113.51 ± 0.02°
• β: 114.37 ± 0.02°
• γ: 96.715 ± 0.018°
• Cell volume: 1690.6 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No