Information card for entry 4086979

Structure parameters

• Formula: C28 H21.65 B N6 O1.32
• Calculated formula: C28 H21.648 B N6 O1.324
• 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: 14.187 ± 0.002 Å
• b: 17.603 ± 0.003 Å
• c: 18.327 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4576.9 ± 1.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No