Information card for entry 7159878

Structure parameters

• Formula: C30 H28 N2 S2
• Calculated formula: C30 H28 N2 S2
• SMILES: S1[C@@]2(N(c3ccccc3S[C@@]2(N(c2c1cccc2)C)c1ccc(cc1)C)C)c1ccc(cc1)C.S1[C@]2(N(c3c(S[C@]2(N(c2c1cccc2)C)c1ccc(cc1)C)cccc3)C)c1ccc(cc1)C
• 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: 12.016 ± 0.004 Å
• b: 14.397 ± 0.005 Å
• c: 15.879 ± 0.006 Å
• α: 72.225 ± 0.009°
• β: 77.082 ± 0.011°
• γ: 88.777 ± 0.01°
• Cell volume: 2546.4 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No