Information card for entry 7023059

Structure parameters

• Common name: Boron subphthalocyanine compound 3b
• Formula: C74 H40 B F5 N6 O15
• Calculated formula: C74 H40 B F5 N6 O15
• SMILES: Fc1c(O[B]23n4c5N=c6[n]3c(N=c3n2c(=Nc4c2c5c4Oc5ccccc5Oc4c4Oc5ccccc5Oc24)c2c4Oc5ccccc5Oc4c4Oc5ccccc5Oc4c32)c2c3Oc4ccccc4Oc3c3Oc4ccccc4Oc3c62)c(F)c(F)c(F)c1F.O1CCCC1.O1CCCC1
• 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: 12.0798 ± 0.0005 Å
• b: 20.9681 ± 0.0008 Å
• c: 23.1817 ± 0.0011 Å
• α: 90°
• β: 91.723 ± 0.003°
• γ: 90°
• Cell volume: 5869 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No