Information card for entry 1558253

Structure parameters

• Formula: C26 H25 B F2 N6
• Calculated formula: C26 H25 B F2 N6
• SMILES: [B]1(F)([n]2c(cc(c2=C(c2n1c(cc2C)C)c1ccc(cc1)c1cnn(c1)Cn1nccc1)C)C)F
• Title of publication: Development of tethered dual catalysts: synergy between photo- and transition metal catalysts for enhanced catalysis.
• Authors of publication: Wang, Danfeng; Malmberg, Robert; Pernik, Indrek; Prasad, Shyamal K. K.; Roemer, Max; Venkatesan, Koushik; Schmidt, Timothy W.; Keaveney, Sinead T.; Messerle, Barbara A.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 6256 - 6267
• a: 28.78 ± 0.003 Å
• b: 10.3596 ± 0.0009 Å
• c: 15.8174 ± 0.0013 Å
• α: 90°
• β: 90.308 ± 0.005°
• γ: 90°
• Cell volume: 4715.9 ± 0.7 ų
• Cell temperature: 149.9 K
• Ambient diffraction temperature: 149.9 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No