Information card for entry 1549301

Structure parameters

• Formula: C60 H80 N4
• Calculated formula: C60 H80 N4
• Title of publication: Kekulé diradicaloids derived from a classical N-heterocyclic carbene.
• Authors of publication: Rottschäfer, Dennis; Neumann, Beate; Stammler, Hans-Georg; Andrada, Diego M.; Ghadwal, Rajendra S.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 4970 - 4976
• a: 10.4185 ± 0.0005 Å
• b: 10.5244 ± 0.0005 Å
• c: 25.1966 ± 0.0007 Å
• α: 97.968 ± 0.003°
• β: 90.283 ± 0.003°
• γ: 110.092 ± 0.004°
• Cell volume: 2565.5 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0881
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No