Information card for entry 7063035

Structure parameters

• Chemical name: F5-BsubNc
• Formula: C42 H18 B F5 N6 O
• Calculated formula: C42 H18 B F5 N6 O
• SMILES: Fc1c(O[B]23n4c5N=c6n3c(=Nc3[n]2c(=Nc4c2c5cc4ccccc4c2)c2cc4ccccc4cc32)c2cc3ccccc3cc62)c(F)c(F)c(F)c1F
• Title of publication: Triphenyl borates used to avoid the bay-position halogenation of boron subnaphthalocyanines; and for the subnaphthalocyanine, subphthalocyanine and hybrids formation
• Authors of publication: Holst, Devon P.; Dovijarski, Aleksa; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5127 - 5143
• a: 8.2507 ± 0.0003 Å
• b: 14.9183 ± 0.0005 Å
• c: 16.3974 ± 0.0006 Å
• α: 91.155 ± 0.002°
• β: 94.457 ± 0.002°
• γ: 92.624 ± 0.002°
• Cell volume: 2009.51 ± 0.12 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: 0.0958
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No