Information card for entry 4131553

Structure parameters

• Formula: C77 H107.5 B2 Br2 N4 O2.75
• Calculated formula: C77 H107.5 B2 Br2 N4 O2.75
• 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: 14.0685 ± 0.001 Å
• b: 15.0125 ± 0.001 Å
• c: 17.817 ± 0.0012 Å
• α: 90.7365 ± 0.0011°
• β: 106.786 ± 0.0011°
• γ: 95.7848 ± 0.0011°
• Cell volume: 3580.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No