Information card for entry 4086976

Structure parameters

• Formula: C25 H12 B F3 N6 O3 S
• Calculated formula: C25 H12 B F3 N6 O3 S
• Title of publication: Synthesis, Characterization, and Reactivity Studies of Subphthalocyanine Boron Triflate
• Authors of publication: Wang, Zikuan; Fu, Xuefeng
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 2
• Pages of publication: 285
• a: 11.109 ± 0.002 Å
• b: 19.38 ± 0.004 Å
• c: 23.085 ± 0.005 Å
• α: 90°
• β: 93.32 ± 0.03°
• γ: 90°
• Cell volume: 4961.7 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.091
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2446
• Weighted residual factors for all reflections included in the refinement: 0.2562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No