Information card for entry 2312602

Structure parameters

• Chemical name: (Ethanolato)(subphthalocyaninato)boron
• Formula: C26 H17 B N6 O
• Calculated formula: C26 H17 B N6 O
• Title of publication: The influence of the axial group on the crystal structures of boron subphthalocyanines.
• Authors of publication: Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 9.0313 ± 0.0014 Å
• b: 14.22 ± 0.002 Å
• c: 16.474 ± 0.002 Å
• α: 90°
• β: 102.667 ± 0.004°
• γ: 90°
• Cell volume: 2064.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No