Information card for entry 4086981

Structure parameters

• Formula: C28 H25 B N6 O2 Si
• Calculated formula: C28 H24.5 B N6 O2 Si
• SMILES: [Si](O[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51)(C)(C)C.OCC.O
• 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: 11.329 ± 0.003 Å
• b: 12.492 ± 0.003 Å
• c: 19.268 ± 0.005 Å
• α: 80.125 ± 0.008°
• β: 73.867 ± 0.006°
• γ: 88.177 ± 0.01°
• Cell volume: 2580.3 ± 1.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0782
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No