Information card for entry 1570847

Structure parameters

• Formula: C47 H65 N3
• Calculated formula: C47 H65 N3
• Title of publication: Ambiphilicity of ring-expanded N-heterocyclic carbenes.
• Authors of publication: Vermersch, François; Wang, Victor T.; Abdellaoui, Mehdi; Jazzar, Rodolphe; Bertrand, Guy
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 3707 - 3710
• a: 10.1396 ± 0.0004 Å
• b: 20.3171 ± 0.0008 Å
• c: 19.4251 ± 0.0007 Å
• α: 90°
• β: 100.025 ± 0.001°
• γ: 90°
• Cell volume: 3940.6 ± 0.3 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No