Information card for entry 4131556

Structure parameters

• Formula: C69.12 H84.49 B2 N4 O2.38
• Calculated formula: C69.1225 H84.49 B2 N4 O2.3775
• 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: 37.9259 ± 0.0011 Å
• b: 12.4199 ± 0.0003 Å
• c: 25.226 ± 0.0007 Å
• α: 90°
• β: 93.9393 ± 0.0005°
• γ: 90°
• Cell volume: 11854.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No