Information card for entry 7058876

Structure parameters

• Common name: Cl-F6BsubPc
• Formula: C24 H6 B Cl F6 N6
• Calculated formula: C24 H6 B Cl F6 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: 13.4953 ± 0.0004 Å
• b: 13.4233 ± 0.0004 Å
• c: 23.0059 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4167.6 ± 0.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No