Information card for entry 2105302

Structure parameters

• Formula: C48 H24 B2 N12 O
• Calculated formula: C48 H24 B2 N12 O
• SMILES: [B]12([n]3c4c5ccccc5c3=Nc3n1c(N=c1n2c(=N4)c2c1cccc2)c1c3cccc1)O[B]12[n]3c4c5ccccc5c3=Nc3n1c(N=c1n2c(=N4)c2c1cccc2)c1c3cccc1
• Title of publication: The first report of the crystal structure of non-solvated μ-oxo boron subphthalocyanine and the crystal structures of two solvated forms
• Authors of publication: Fulford, Mabel V.; Lough, Alan John; Bender, Timothy P.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: 636 - 645
• a: 25.6932 ± 0.0018 Å
• b: 8.3375 ± 0.0005 Å
• c: 20.886 ± 0.0016 Å
• α: 90°
• β: 124.401 ± 0.003°
• γ: 90°
• Cell volume: 3691.6 ± 0.5 ų
• Cell temperature: 147 ± 1 K
• Ambient diffraction temperature: 147 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1491
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No