Information card for entry 7023060

Structure parameters

• Common name: Boron subphthalocyanine compound 4a
• Formula: C60 H50 B Cl6 F5 N6 O5
• Calculated formula: C60 H50 B Cl6 F5 N6 O5
• Title of publication: Modified boron subphthalocyanines with stable electrochemistry and tuneable bandgaps.
• Authors of publication: Kamino, Brett A.; Bender, Timothy P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 13145 - 13150
• a: 9.5648 ± 0.0004 Å
• b: 17.6316 ± 0.0008 Å
• c: 34.0701 ± 0.0014 Å
• α: 90°
• β: 96.526 ± 0.002°
• γ: 90°
• Cell volume: 5708.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2137
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No