Information card for entry 1542644

Structure parameters

• Common name: 1e
• Formula: C25 H23 B F2 N2 O
• Calculated formula: C25 H23 B F2 N2 O
• SMILES: [B]1(F)(F)[n]2c(ccc2=C(c2cccn12)c1c(cc(cc1C)C)C)c1ccc(cc1)OC
• Title of publication: Metal-Free Direct α-Selective Arylation of Boron Dipyrromethenes via Base-Mediated C-H Functionalization.
• Authors of publication: Zhou, Xin; Wu, Qinghua; Yu, Yang; Yu, Changjiang; Hao, Erhong; Wei, Yun; Mu, Xiaolong; Jiao, Lijuan
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 736 - 739
• a: 17.9538 ± 0.0017 Å
• b: 8.2467 ± 0.0008 Å
• c: 14.4494 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2139.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No