Information card for entry 4131802

Structure parameters

• Formula: C54 H74 Br6.12 N2
• Calculated formula: C54 H74 Br6.1204 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: 15.4517 ± 0.0007 Å
• b: 9.0569 ± 0.0004 Å
• c: 20.8129 ± 0.0009 Å
• α: 90°
• β: 105.163 ± 0.003°
• γ: 90°
• Cell volume: 2811.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No