Information card for entry 4131803

Structure parameters

• Formula: C54 H74 N2
• Calculated formula: C54 H74 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: 10.7485 ± 0.0003 Å
• b: 13.164 ± 0.0004 Å
• c: 17.4642 ± 0.0006 Å
• α: 90°
• β: 104.046 ± 0.002°
• γ: 90°
• Cell volume: 2397.18 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No