Information card for entry 4126642

Structure parameters

• Formula: C70 H96 N2
• Calculated formula: C70 H96 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: 12.5961 ± 0.0012 Å
• b: 15.6929 ± 0.0016 Å
• c: 16.3566 ± 0.0017 Å
• α: 78.446 ± 0.003°
• β: 84.586 ± 0.003°
• γ: 88.562 ± 0.003°
• Cell volume: 3153.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.2914
• Weighted residual factors for all reflections included in the refinement: 0.3244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No