Information card for entry 7123466

Structure parameters

• Formula: C62 H72 B2 N4
• Calculated formula: C62 H72 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: 10.9015 ± 0.0013 Å
• b: 23.701 ± 0.003 Å
• c: 24.12 ± 0.003 Å
• α: 97.712 ± 0.004°
• β: 97.821 ± 0.004°
• γ: 90.381 ± 0.004°
• Cell volume: 6116.3 ± 1.3 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No