Information card for entry 2229302

Structure parameters

• Chemical name: (4-cyanophenolato)(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
• Formula: C31 H16 B N7 O
• Calculated formula: C31 H16 B N7 O
• SMILES: O(c1ccc(cc1)C#N)[B]12[n]3c4nc5n2c(nc2n1c(nc3c1c4cccc1)c1ccccc21)c1ccccc51
• Title of publication: (4-Cyanophenolato)(subphthalocyaninato)boron
• 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: 2
• Pages of publication: o505 - o506
• a: 16.231 ± 0.0003 Å
• b: 27.5129 ± 0.0007 Å
• c: 13.4385 ± 0.0002 Å
• α: 90°
• β: 119.405 ± 0.0012°
• γ: 90°
• Cell volume: 5228 ± 0.19 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes