Information card for entry 4510947

Structure parameters

• Formula: C30 B F17 N6 O
• Calculated formula: C30 B F17 N6 O
• SMILES: Fc1c2c3n4c(N=c5n6c(=Nc7[n](c(=N3)c3c7c(F)c(F)c(F)c3F)[B]46Oc3c(F)c(F)c(F)c(F)c3F)c3c5c(F)c(F)c(F)c3F)c2c(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: 10.8303 ± 0.0003 Å
• b: 15.0749 ± 0.0006 Å
• c: 16.9006 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2759.29 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No