Information card for entry 2228819

Structure parameters

• Chemical name: (7,12:14,19-diimino-21,5-nitrilo-5H- tribenzo[c,h,m][1,6,11]triazacyclopentadecinato)(4-nitrophenoxy)boron(III)
• Formula: C30 H16 B N7 O3
• Calculated formula: C30 H16 B N7 O3
• SMILES: O(c1ccc(N(=O)=O)cc1)[B]12[n]3c4nc5n2c(nc2n1c(nc3c1c4cccc1)c1ccccc21)c1ccccc51
• Title of publication: (4-Nitrophenolato)(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: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o57
• a: 15.6597 ± 0.0004 Å
• b: 8.2959 ± 0.0001 Å
• c: 19.5409 ± 0.0005 Å
• α: 90°
• β: 110.306 ± 0.0009°
• γ: 90°
• Cell volume: 2380.82 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes