Information card for entry 7107992

Structure parameters

• Formula: C15 H8 N2 S3
• Calculated formula: C15 H8 N2 S3
• SMILES: S1c2sccc2N(c2c1scc2)c1ccc(cc1)C#N
• Title of publication: 4H-Dithieno[2,3-b:3',2'-e][1,4]thiazines ‒ synthesis and electronic properties of a novel class of electron rich redox systems
• Authors of publication: Catherine Dostert; Claudia Wanstrath; Walter Frank; Thomas J. J. Muller
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7271
• a: 12.1083 ± 0.0008 Å
• b: 8.4579 ± 0.0004 Å
• c: 13.1468 ± 0.0009 Å
• α: 90°
• β: 90.114 ± 0.005°
• γ: 90°
• Cell volume: 1346.37 ± 0.14 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No