Information card for entry 7123463

Structure parameters

• Formula: C72 H88 B2 N6
• Calculated formula: C72 H88 B2 N6
• 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: 10.9162 ± 0.0006 Å
• b: 20.7562 ± 0.0013 Å
• c: 28.331 ± 0.0017 Å
• α: 88.333 ± 0.002°
• β: 82.473 ± 0.002°
• γ: 76.374 ± 0.002°
• Cell volume: 6184.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1542
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No