Information card for entry 7058875

Structure parameters

• Common name: Cl-F12BsubPc
• Formula: C24 B Cl F12 N6
• Calculated formula: C24 B Cl F12 N6
• Title of publication: Fluorinated boron subphthalocyanines: Lewis acid based templating chemistry facilitates random halide exchange, and fluoride versus chloride affects the basic photophysical properties and the solid-state arrangement
• Authors of publication: Bukuroshi, Esmeralda; Vestfrid, Jenya; Gross, Zeev; Bender, Timothy P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 42
• Pages of publication: 16730
• a: 11.277 ± 0.0002 Å
• b: 10.5657 ± 0.0002 Å
• c: 19.094 ± 0.0004 Å
• α: 90°
• β: 95.436 ± 0.001°
• γ: 90°
• Cell volume: 2264.81 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No