Information card for entry 7123468

Structure parameters

• Formula: C60 H70 B2 N4
• Calculated formula: C60 H70 B2 N4
• Title of publication: Synthesis of fused B,N-heterocycles by alkyne cleavage, NHC ring-expansion and C-H activation at a diboryne
• Authors of publication: Brueckner, Tobias; Arrowsmith, Merle; Heß, Merlin; Hammond, Kai; Müller, Marcel; Braunschweig, Holger
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 11.5634 ± 0.0005 Å
• b: 22.8149 ± 0.0008 Å
• c: 18.8309 ± 0.0007 Å
• α: 90°
• β: 99.871 ± 0.002°
• γ: 90°
• Cell volume: 4894.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No