Information card for entry 7159874

Structure parameters

• Formula: C28 H24 N2 S2
• Calculated formula: C28 H24 N2 S2
• SMILES: S1[C@@]2(N(c3ccccc3S[C@@]2(N(c2c1cccc2)C)c1ccccc1)C)c1ccccc1.S1[C@]2(N(c3ccccc3S[C@]2(N(c2c1cccc2)C)c1ccccc1)C)c1ccccc1
• Title of publication: Reductive dimerization of benzothiazolium salts.
• Authors of publication: Shaikh, Aijaz; Sahoo, Satyajit; Marder, Seth R.; Barlow, Stephen; Mohapatra, Swagat K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 10
• Pages of publication: 2115 - 2123
• a: 14.936 ± 0.002 Å
• b: 7.915 ± 0.0011 Å
• c: 20.365 ± 0.003 Å
• α: 90°
• β: 109.947 ± 0.004°
• γ: 90°
• Cell volume: 2263.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1691
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.2531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No