Information card for entry 7231351

Structure parameters

• Formula: C59 H41 B Cl4 F2 N2 O2
• Calculated formula: C59 H41 B Cl4 F2 N2 O2
• Title of publication: Photophysical behaviour of BODIPY-phenylacetylene macrocyclic dyads for light-harvesting applications
• Authors of publication: Yousaf, Muhammad; Zarate, Ximena; Schott, Eduardo; Lough, Alan J.; Koivisto, Bryan D.
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 50
• Pages of publication: 28533
• a: 13.4441 ± 0.0009 Å
• b: 13.8945 ± 0.0009 Å
• c: 15.6741 ± 0.001 Å
• α: 67.977 ± 0.004°
• β: 69.106 ± 0.004°
• γ: 86.313 ± 0.004°
• Cell volume: 2527.6 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No