Information card for entry 2312611

Structure parameters

• Chemical name: (Benzoato)(subphthalocyaninato)boron
• Formula: C31 H17 B N6 O2
• Calculated formula: C31 H17 B N6 O2
• SMILES: O(C(=O)c1ccccc1)[B]12n3c4N=c5[n]2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51
• 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: 15.671 ± 0.002 Å
• b: 11.192 ± 0.0013 Å
• c: 15.2363 ± 0.0019 Å
• α: 90°
• β: 115.386 ± 0.004°
• γ: 90°
• Cell volume: 2414.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No