Information card for entry 7219832

Structure parameters

• Formula: C20 H17 B F2 I2 N2 O2
• Calculated formula: C20 H17 B F2 I2 N2 O2
• SMILES: Ic1c(C)n2c(C(c3ccc(C(=O)O)cc3)=c3c(C)c(I)c(C)[n]3[B]2(F)F)c1C
• Title of publication: The relationship between the boron dipyrromethene (BODIPY) structure and the effectiveness of homogeneous and heterogeneous solar hydrogen-generating systems as well as DSSCs.
• Authors of publication: Luo, Geng-Geng; Lu, Hui; Zhang, Xiao-Long; Dai, Jing-Cao; Wu, Ji-Huai; Wu, Jia-Jia
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 9716 - 9729
• a: 7.747 ± 0.0019 Å
• b: 10.414 ± 0.003 Å
• c: 14.007 ± 0.003 Å
• α: 91.746 ± 0.004°
• β: 105.965 ± 0.004°
• γ: 91.149 ± 0.005°
• Cell volume: 1085.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No