Information card for entry 2312604

Structure parameters

• Chemical name: (Subphthalocyaninato)(2,2,2-trifluoroethanolato)boron
• Formula: C26 H14 B F3 N6 O
• Calculated formula: C26 H14 B F3 N6 O
• Title of publication: The influence of the axial group on the crystal structures of boron subphthalocyanines.
• Authors of publication: Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 10.4664 ± 0.0006 Å
• b: 15.4986 ± 0.0008 Å
• c: 14.3171 ± 0.0008 Å
• α: 90°
• β: 110.221 ± 0.003°
• γ: 90°
• Cell volume: 2179.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.052
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1072
• 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