Information card for entry 1568880

Structure parameters

• Formula: C28 H21 N S
• Calculated formula: C28 H21 N S
• SMILES: c12ccc3ccccc3c1C(c1c3ccccc3ccc1N2)c1ccc(cc1)SC
• Title of publication: In(OTf)₃-catalyzed reorganization/cycloaddition of two imine units and subsequent modular assembly of acridinium photocatalysts.
• Authors of publication: Nan, Jiang; Huang, Guanjie; Liu, Shilei; Wang, Jing; Ma, Yangmin; Luan, Xinjun
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5160 - 5166
• a: 11.0488 ± 0.0006 Å
• b: 6.4191 ± 0.0003 Å
• c: 14.6827 ± 0.0007 Å
• α: 90°
• β: 99.43 ± 0.002°
• γ: 90°
• Cell volume: 1027.27 ± 0.09 ų
• Cell temperature: 276 ± 2 K
• Ambient diffraction temperature: 276 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No