Information card for entry 1569179

Structure parameters

• Formula: C54 H49 N3 S
• Calculated formula: C54 H49 N3 S
• Title of publication: Site-selective radical reactions of kinetically stable open-shell singlet diradicaloid difluorenoheteroles with tributyltin hydride and azo-based radical initiators.
• Authors of publication: Tabata, Naoki; Uchino, Takumi; Kitamura, Chitoshi; Yoshizawa, Kazunari; Shiota, Yoshihito; Kato, Shin-Ichiro
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 5974 - 5982
• a: 11.0183 ± 0.0008 Å
• b: 14.4087 ± 0.001 Å
• c: 17.3579 ± 0.0009 Å
• α: 65.994 ± 0.006°
• β: 87.485 ± 0.005°
• γ: 71.975 ± 0.006°
• Cell volume: 2383.1 ± 0.3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.1642
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No