Information card for entry 2228442

Structure parameters

• Common name: (Dodecafluorosubphthalocyaninato)(4-methylphenolato)boron(III) 4MePhO-F12BsubPc
• Chemical name: (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)(4- methylphenolato)boron(III)
• Formula: C31 H7 B F12 N6 O
• Calculated formula: C31 H7 B F12 N6 O
• SMILES: Fc1c2c3n4c(nc5n6c(nc7[n](c(n3)c3c7c(F)c(F)c(F)c3F)[B]46Oc3ccc(cc3)C)c3c5c(F)c(F)c(F)c3F)c2c(F)c(F)c1F
• Title of publication: (Dodecafluorosubphthalocyaninato)(4-methylphenolato)boron(III)
• Authors of publication: Paton, Andrew S.; 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: o3059
• a: 14.6522 ± 0.0005 Å
• b: 10.551 ± 0.0006 Å
• c: 18.001 ± 0.0007 Å
• α: 90°
• β: 96.663 ± 0.003°
• γ: 90°
• Cell volume: 2764.1 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes