Information card for entry 2105300

Structure parameters

• Formula: C48 H24.5 B2 N12 O1.25
• Calculated formula: C48 H24.5 B2 N12 O1.25
• 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: 10.418 ± 0.0003 Å
• b: 13.4413 ± 0.0006 Å
• c: 13.9207 ± 0.0006 Å
• α: 87.564 ± 0.0019°
• β: 77.298 ± 0.002°
• γ: 88.101 ± 0.003°
• Cell volume: 1899.35 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1864
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No