Information card for entry 2312613

Structure parameters

• Chemical name: (2,3,4,5,6-Pentafluorobenzenethiolato)(subphthalocyaninato)boron
• Formula: C30 H12 B F5 N6 S
• Calculated formula: C30 H12 B F5 N6 S
• 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: 10.701 ± 0.0005 Å
• b: 11.8651 ± 0.0006 Å
• c: 22.4968 ± 0.0013 Å
• α: 95.863 ± 0.002°
• β: 92.861 ± 0.002°
• γ: 115.433 ± 0.002°
• Cell volume: 2552.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No