Information card for entry 7060151

Structure parameters

• Formula: C36 H12.96 B Br1.04 F10 N3 O3
• Calculated formula: C36 H12.9612 B Br1.0388 F10 N3 O3
• Title of publication: Enhanced analytical and physical characterization of mixtures of random bay-position brominated boron subnaphthalocyanines enabled by establishing a partial separation method
• Authors of publication: Holst, Devon P.; Dovijarski, Aleksa; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 5791 - 5807
• a: 14.6492 ± 0.0006 Å
• b: 13.5479 ± 0.0005 Å
• c: 15.744 ± 0.0006 Å
• α: 90°
• β: 98.053 ± 0.002°
• γ: 90°
• Cell volume: 3093.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No