Information card for entry 7123465

Structure parameters

• Formula: C73 H83 B2 Fe2 N4
• Calculated formula: C73 H83 B2 Fe2 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: 13.254 ± 0.003 Å
• b: 13.786 ± 0.003 Å
• c: 18.567 ± 0.004 Å
• α: 75.387 ± 0.007°
• β: 80.073 ± 0.008°
• γ: 64.354 ± 0.006°
• Cell volume: 2951.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1202
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No