Information card for entry 4508530

Structure parameters

• Common name: β-naphthoxy-dodecafluorosubphthalocyanine
• Chemical name: (2-naphthoxy)(dodecafluorosubphthalocyaninato)boron
• Formula: C34 H7 B F12 N6 O
• Calculated formula: C34 H7 B F12 N6 O
• SMILES: Fc1c2c3[n]4c(=Nc5n6c(N=c7n(c(=N3)c3c7c(F)c(F)c(F)c3F)[B]46Oc3cc4c(cc3)cccc4)c3c5c(F)c(F)c(F)c3F)c2c(F)c(F)c1F
• Title of publication: Utilizing the π-Acidity of Boron Subphthalocyanine To Achieve Novel Solid-State Arrangements
• Authors of publication: Paton, Andrew S.; Morse, Graham E.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 5368
• a: 11.5031 ± 0.0014 Å
• b: 19.732 ± 0.002 Å
• c: 13.1619 ± 0.0016 Å
• α: 90°
• β: 95.295 ± 0.003°
• γ: 90°
• Cell volume: 2974.7 ± 0.6 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No