Information card for entry 2228468

Structure parameters

• Common name: Bromido(dodecafluorosubphthalocyaninato)boron Bromododecafluoroboronsubphthalocyanine
• Chemical name: Bromido(1,2,3,4,8,9,10,11,15,16,17,18-dodecafluoro-7,12:14,19-diimino- 21,5-nitrilo-5H-tribenzo[c,h,m][1,6,11]triazacyclopentadecinato)boron(III)
• Formula: C24 B Br F12 N6
• Calculated formula: C24 B Br F12 N6
• SMILES: Br[B]12[n]3c4nc5n2c(nc2n1c(nc3c1c4c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c21)c1c(F)c(F)c(F)c(F)c51
• Title of publication: Bromido(dodecafluorosubphthalocyaninato)boron(III)
• Authors of publication: Morse, Graham E.; Maka, Jozef F.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3057 - o3058
• a: 11.1681 ± 0.0005 Å
• b: 10.8858 ± 0.0002 Å
• c: 19.0664 ± 0.0007 Å
• α: 90°
• β: 95.227 ± 0.0015°
• γ: 90°
• Cell volume: 2308.33 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0755
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes