Information card for entry 1534104

Structure parameters

• Formula: C13 H14 B Cl F2 N2
• Calculated formula: C13 H14 B Cl F2 N2
• SMILES: [B]1(F)(F)[n]2c(c(c(c2=Cc2ccc(Cl)n12)C)CC)C
• 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: 25.108 ± 0.0017 Å
• b: 25.108 ± 0.0017 Å
• c: 8.6289 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5439.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No