Information card for entry 4131554

Structure parameters

• Formula: C86 H110 B2 Br2 N14
• Calculated formula: C86 H110 B2 Br2 N14
• SMILES: B1(c2n(cc[n+]2c2c(C(C)C)cccc2C(C)C)c2c(cccc2C(C)C)C(C)C)(c2ccccc2B(c2ccccc12)(c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[N]#CC)[N]#CC.[Br-].C(#N)C.C(#N)C.N#CC.N#CC.[Br-].C(#N)C.C(#N)C.C(#N)C.N#CC
• Title of publication: N-Heterocyclic Carbene-Stabilized Boranthrene as a Metal-Free Platform for the Activation of Small Molecules.
• Authors of publication: Taylor, Jordan W.; McSkimming, Alex; Guzman, Camilo F.; Harman, W. Hill
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 32
• Pages of publication: 11032 - 11035
• a: 10.9914 ± 0.0004 Å
• b: 12.4217 ± 0.0004 Å
• c: 16.6359 ± 0.0006 Å
• α: 90.8263 ± 0.0005°
• β: 105.451 ± 0.0005°
• γ: 100.831 ± 0.0005°
• Cell volume: 2145.25 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0377
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No