Information card for entry 7159868

Structure parameters

• Common name: [Cy-MBT]2
• Chemical name: 2,2'-dicyclohexyl-3,3'-dimethyl-2,2',3,3'-tetrahydro-2,2'-bibenzo[d]thiazole
• Formula: C28 H36 N2 S2
• Calculated formula: C28 H36 N2 S2
• 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: 10.587 ± 0.004 Å
• b: 9.745 ± 0.003 Å
• c: 12.647 ± 0.004 Å
• α: 90°
• β: 114.621 ± 0.011°
• γ: 90°
• Cell volume: 1186.2 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No