Information card for entry 4036902

Structure parameters

• Formula: C32 H27 B Br2 F2 N2 O2
• Calculated formula: C32 H27 B Br2 F2 N2 O2
• SMILES: [B]1(F)(F)[n]2c(c(Br)cc2=C(c2cc(Br)c(c3ccc(cc3)OC)n12)c1c(cc(cc1C)C)C)c1ccc(cc1)OC
• Title of publication: Regioselective and Stepwise Syntheses of Functionalized BODIPY Dyes through Palladium-Catalyzed Cross-Coupling Reactions and Direct C-H Arylations.
• Authors of publication: Feng, Zeya; Jiao, Lijuan; Feng, Yuanmei; Yu, Changjiang; Chen, Na; Wei, Yun; Mu, Xiaolong; Hao, Erhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6281 - 6291
• a: 10.0689 ± 0.0009 Å
• b: 11.1065 ± 0.001 Å
• c: 13.8179 ± 0.0013 Å
• α: 87.339 ± 0.001°
• β: 78.759 ± 0.001°
• γ: 80.718 ± 0.001°
• Cell volume: 1495.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No