Information card for entry 4131805

Structure parameters

• Formula: C64 H90 N2
• Calculated formula: C64 H90 N2
• Title of publication: Modular Approach to Kekulé Diradicaloids Derived from Cyclic (Alkyl)(amino)carbenes.
• Authors of publication: Hansmann, Max M.; Melaimi, Mohand; Munz, Dominik; Bertrand, Guy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 7
• Pages of publication: 2546 - 2554
• a: 9.242 ± 0.003 Å
• b: 9.965 ± 0.004 Å
• c: 15.328 ± 0.006 Å
• α: 94.187 ± 0.008°
• β: 93.093 ± 0.008°
• γ: 95.429 ± 0.008°
• Cell volume: 1398.9 ± 0.9 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: 0.0421
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No