Information card for entry 4034354

Structure parameters

• Formula: C24 H18 N2 S3
• Calculated formula: C24 H18 N2 S3
• SMILES: s1c2ccccc2c2N(c3sc4ccccc4c3Sc12)c1ccc(N(C)C)cc1
• Title of publication: Game of Isomers: Bifurcation in the Catalytic Formation of Bis[1]benzothieno[1,4]thiazines with Conformation-Dependent Electronic Properties.
• Authors of publication: Schneeweis, Arno P. W.; Hauer, Simone T.; Lopez, Daniel A.; von Dressler, Björn; Reiss, Guido J.; Müller, Thomas J J
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5582 - 5595
• a: 6.1251 ± 0.0002 Å
• b: 17.1463 ± 0.0005 Å
• c: 19.4588 ± 0.0007 Å
• α: 90°
• β: 90.903 ± 0.003°
• γ: 90°
• Cell volume: 2043.36 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No