Information card for entry 2312606

Structure parameters

• Chemical name: (<i>tert</i>-Butanolato)(subphthalocyaninato)boron
• Formula: C28 H21 B N6 O
• Calculated formula: C28 H21 B N6 O
• SMILES: O(C(C)(C)C)[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: 14.3815 ± 0.0007 Å
• b: 8.2702 ± 0.0004 Å
• c: 19.866 ± 0.0009 Å
• α: 90°
• β: 102.074 ± 0.002°
• γ: 90°
• Cell volume: 2310.55 ± 0.19 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: 0.0443
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No