Information card for entry 4131555

Structure parameters

• Formula: C72 H92 B2 N4 O
• Calculated formula: C72 H92 B2 N4 O
• SMILES: [B]12(c3ccccc3[B](c3ccccc13)(CC2)=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.O1CCCC1
• 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: 13.8441 ± 0.0005 Å
• b: 40.4583 ± 0.0014 Å
• c: 12.34 ± 0.0004 Å
• α: 90°
• β: 114.314 ± 0.0005°
• γ: 90°
• Cell volume: 6298.7 ± 0.4 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: 0.0617
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No