Information card for entry 7159870

Structure parameters

• Formula: C28 H24 N2 S2
• Calculated formula: C28 H24 N2 S2
• SMILES: S1[C@](N(c2c1cccc2)C)(c1ccccc1)[C@]1(Sc2c(N1C)cccc2)c1ccccc1.S1[C@@](N(c2c1cccc2)C)(c1ccccc1)[C@@]1(Sc2c(N1C)cccc2)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: 11.2732 ± 0.0007 Å
• b: 15.3186 ± 0.0011 Å
• c: 26.6578 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4603.5 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No