Information card for entry 7219833

Structure parameters

• Formula: C21 H19 B F2 I2 N2 O2
• Calculated formula: C21 H19 B F2 I2 N2 O2
• SMILES: Ic1c(C)n2c(c1C)C(=c1c(C)c(I)c(C)[n]1[B]2(F)F)c1ccc(cc1)C(=O)OC
• 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: 10.0744 ± 0.0009 Å
• b: 10.408 ± 0.001 Å
• c: 11.805 ± 0.0011 Å
• α: 69.844 ± 0.002°
• β: 85.884 ± 0.002°
• γ: 68.191 ± 0.002°
• Cell volume: 1076.58 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0276
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No