Information card for entry 4131557

Structure parameters

• Formula: C66 H80 B2 N4 O2
• Calculated formula: C66 H80 B2 N4 O2
• SMILES: [B]12(OO[B](c3c1cccc3)(c1ccccc21)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 12.2955 ± 0.0009 Å
• b: 13.3751 ± 0.001 Å
• c: 20.8112 ± 0.0015 Å
• α: 99.6469 ± 0.0013°
• β: 93.4959 ± 0.0013°
• γ: 117.309 ± 0.0012°
• Cell volume: 2960.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No