Information card for entry 1544338

Structure parameters

• Formula: C11 H9 B Br2 F2 N2 O2
• Calculated formula: C11 H9 B Br2 F2 N2 O2
• SMILES: [B]1(F)(F)[n]2c(Br)cc(c2=Cc2c(cc(Br)n12)OC)OC
• Title of publication: Metal-Free and Versatile Synthetic Routes to Natural and Synthetic Prodiginines from Boron Dipyrrin.
• Authors of publication: Li, Jin; Zhang, Qian; Yin, Jian; Yu, Changjiang; Cheng, Kai; Wei, Yun; Hao, Erhong; Jiao, Lijuan
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5696 - 5699
• a: 7.1123 ± 0.0011 Å
• b: 13.579 ± 0.002 Å
• c: 13.939 ± 0.002 Å
• α: 90°
• β: 100.474 ± 0.002°
• γ: 90°
• Cell volume: 1323.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.3571
• Weighted residual factors for all reflections included in the refinement: 0.3795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No