Information card for entry 2228344

Structure parameters

• Chemical name: (4-Acetylphenolato)(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: C32 H19 B N6 O2
• Calculated formula: C32 H19 B N6 O2
• SMILES: O(c1ccc(cc1)C(=O)C)[B]12[n]3c4nc5n2c(nc2n1c(nc3c1c4cccc1)c1ccccc21)c1ccccc51
• Title of publication: (4-Acetylphenolato)(subphthalocyaninato)boron(III)
• Authors of publication: Paton, Andrew S.; 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: o3246
• a: 10.5471 ± 0.0008 Å
• b: 10.5786 ± 0.0005 Å
• c: 11.5375 ± 0.0009 Å
• α: 77.446 ± 0.004°
• β: 88.817 ± 0.003°
• γ: 83.966 ± 0.004°
• Cell volume: 1249.54 ± 0.15 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes