Information card for entry 4026780

Structure parameters

• Formula: C16 H12 B Br F2 N2 O
• Calculated formula: C16 H12 B Br F2 N2 O
• SMILES: [B]1(F)([n]2cc(Br)cc2=C(c2n1ccc2)c1ccc(OC)cc1)F
• Title of publication: Regioselective Stepwise Bromination of Boron Dipyrromethene (BODIPY) Dyes
• Authors of publication: Lijuan Jiao; Weidong Pang; Jinyuan Zhou; Yun Wei; Xiaolong Mu; Guifeng Bai; Erhong Hao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9988 - 9996
• a: 21.8928 ± 0.0007 Å
• b: 21.8928 ± 0.0007 Å
• c: 6.3572 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3047 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No