Information card for entry 4510945

Structure parameters

• Formula: C30 H5 B F12 N6 O
• Calculated formula: C30 H5 B F12 N6 O
• SMILES: Fc1c2c3n4c(N=c5n6c(=Nc7[n](c(=N3)c3c7c(F)c(F)c(F)c3F)[B]46Oc3ccccc3)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: 11.5399 ± 0.0007 Å
• b: 10.634 ± 0.0004 Å
• c: 21.9972 ± 0.0013 Å
• α: 90°
• β: 99.799 ± 0.002°
• γ: 90°
• Cell volume: 2660 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1473
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No