Information card for entry 7123464

Structure parameters

• Formula: C53 H72 B2 N4 Si
• Calculated formula: C53 H72 B2 N4 Si
• 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: 14.3768 ± 0.0005 Å
• b: 17.736 ± 0.0007 Å
• c: 19.9449 ± 0.0007 Å
• α: 94.501 ± 0.001°
• β: 100.318 ± 0.001°
• γ: 100.341 ± 0.001°
• Cell volume: 4889.9 ± 0.3 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: 0.066
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No