Information card for entry 4126646

Structure parameters

• Formula: C60 H80 N2
• Calculated formula: C60 H80 N2
• Title of publication: A Crystalline Monomeric Allenyl/Propargyl Radical.
• Authors of publication: Hansmann, Max M.; Melaimi, Mohand; Bertrand, Guy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.34 ± 0.003 Å
• b: 12.577 ± 0.004 Å
• c: 18.802 ± 0.005 Å
• α: 78.37 ± 0.02°
• β: 81.016 ± 0.019°
• γ: 75.52 ± 0.02°
• Cell volume: 2527.3 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No