Information card for entry 7220908

Structure parameters

• Chemical name: BODIPY Phenylacetylene Macrocycle
• Formula: C56 H35 B Cl2 F2 N2
• Calculated formula: C56 H35 B Cl2 F2 N2
• Title of publication: BODIPY-phenylacetylene macrocycle motifs for enhanced light-harvesting and energy transfer applications
• Authors of publication: Yousaf, Muhammad; Lough, Alan; Schott, Eduardo; Koivisto, Bryan Douglas
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.7852 ± 0.0004 Å
• b: 13.7533 ± 0.0004 Å
• c: 25.2899 ± 0.001 Å
• α: 86.895 ± 0.002°
• β: 85.724 ± 0.002°
• γ: 89.541 ± 0.002°
• Cell volume: 4428 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No