Information card for entry 1534105

Structure parameters

• Formula: C16 H11 B Cl2 F2 N2 O
• Calculated formula: C16 H11 B Cl2 F2 N2 O
• SMILES: [B]1(F)(F)[n]2c(ccc2=C(c2ccc(Cl)n12)c1ccc(cc1)OC)Cl
• Title of publication: Highly Regioselective α-Chlorination of the BODIPY Chromophore with Copper(II) Chloride.
• Authors of publication: Zhou, Xin; Yu, Changjiang; Feng, Zeya; Yu, Yang; Wang, Jun; Hao, Erhong; Wei, Yun; Mu, Xiaolong; Jiao, Lijuan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4632 - 4635
• a: 15.6318 ± 0.0017 Å
• b: 13.1816 ± 0.0014 Å
• c: 15.4701 ± 0.0017 Å
• α: 90°
• β: 96.971 ± 0.001°
• γ: 90°
• Cell volume: 3164.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No