Information card for entry 7159872

Structure parameters

• Formula: C32 H34 N4 S2
• Calculated formula: C32 H34 N4 S2
• SMILES: S1[C@]2(N(c3c(S[C@]2(N(c2c1cccc2)C)c1ccc(N(C)C)cc1)cccc3)C)c1ccc(N(C)C)cc1.S1[C@@]2(N(c3c(S[C@@]2(N(c2c1cccc2)C)c1ccc(N(C)C)cc1)cccc3)C)c1ccc(N(C)C)cc1
• 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: 11.0557 ± 0.0011 Å
• b: 11.7243 ± 0.0012 Å
• c: 13.4222 ± 0.0014 Å
• α: 99.778 ± 0.003°
• β: 108.497 ± 0.003°
• γ: 113.542 ± 0.003°
• Cell volume: 1421.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No