Information card for entry 7159871

Structure parameters

• Formula: C28 H36 N2 S2
• Calculated formula: C28 H36 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: 11.5558 ± 0.0007 Å
• b: 13.4475 ± 0.0009 Å
• c: 16.2668 ± 0.0011 Å
• α: 90°
• β: 98.667 ± 0.002°
• γ: 90°
• Cell volume: 2498.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0998
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No