Information card for entry 2312612

Structure parameters

• Chemical name: (Subphthalocyaninato)(trimethylsilanolato)boron
• Formula: C27 H21 B N6 O Si
• Calculated formula: C27 H21 B N6 O Si
• SMILES: [Si](O[B]12n3c4N=c5[n]2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51)(C)(C)C
• 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: 16.343 ± 0.003 Å
• b: 11.9655 ± 0.0016 Å
• c: 12.5059 ± 0.0019 Å
• α: 90°
• β: 99.996 ± 0.011°
• γ: 90°
• Cell volume: 2408.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.087
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No