Information card for entry 7122818

Structure parameters

• Formula: C27 H35 B F2 N2 S3
• Calculated formula: C27 H35 B F2 N2 S3
• Title of publication: Transition-Metal-Free Regioselective Cross-Coupling of BODIPYs with Thiols
• Authors of publication: Lv, Fan; Tang, Bing; Hao, Erhong; Liu, Qingyun; Wang, Hua; Jiao, Lijuan
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.2704 ± 0.0008 Å
• b: 15.2656 ± 0.001 Å
• c: 15.5063 ± 0.0011 Å
• α: 90°
• β: 99.898 ± 0.002°
• γ: 90°
• Cell volume: 2861.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• 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: 0.1147
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.1868
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No