Information card for entry 4034357

Structure parameters

• Formula: C22 H12 Cl N S3
• Calculated formula: C22 H12 Cl N S3
• 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: 9.8448 ± 0.0009 Å
• b: 12.6834 ± 0.0012 Å
• c: 15.882 ± 0.0014 Å
• α: 74.186 ± 0.004°
• β: 86.987 ± 0.004°
• γ: 77.953 ± 0.004°
• Cell volume: 1866 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No