Information card for entry 7159875

Structure parameters

• Formula: C30 H28 N2 O2 S2
• Calculated formula: C30 H28 N2 O2 S2
• SMILES: S(Sc1c(N(C(=O)c2ccc(cc2)C)C)cccc1)c1c(N(C(=O)c2ccc(cc2)C)C)cccc1
• 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: 16.7536 ± 0.0011 Å
• b: 20.1967 ± 0.0013 Å
• c: 7.9477 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2689.2 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No