Information card for entry 4510946

Structure parameters

• Formula: C30 H12 B F5 N6 O
• Calculated formula: C30 H12 B F5 N6 O
• SMILES: Fc1c(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)c(F)c(F)c(F)c1F
• Title of publication: Fluorinated Phenoxy Boron Subphthalocyanines in Organic Light-Emitting Diodes
• Authors of publication: Morse, Graham E.; Helander, Michael G.; Maka, Jozef F.; Lu, Zheng-Hong; Bender, Timothy P.
• Journal of publication: ACS Applied Materials & Interfaces
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 1934
• a: 19.7225 ± 0.0004 Å
• b: 10.3637 ± 0.0003 Å
• c: 23.4591 ± 0.0006 Å
• α: 90°
• β: 93.387 ± 0.0015°
• γ: 90°
• Cell volume: 4786.6 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• 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: 0.0674
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No