Information card for entry 7130117

Structure parameters

• Formula: C40 H61 N3
• Calculated formula: C40 H61 N3
• Title of publication: Bis[cyclic (alkyl)(amino)carbene] isomers: Stable trans-bis(CAAC) versus facile olefin formation for cis-bis(CAAC)
• Authors of publication: Puerta Lombardi, Braulio M.; Pezoulas, Ethan R.; Suvinen, Roope A.; Harrison, Alexander; Dubrawski, Zachary S.; Gelfand, Benjamin S.; Tuononen, Heikki M.; Roesler, Roland
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.9563 ± 0.001 Å
• b: 16.8762 ± 0.0017 Å
• c: 22.908 ± 0.002 Å
• α: 108.768 ± 0.001°
• β: 96.635 ± 0.001°
• γ: 99.305 ± 0.001°
• Cell volume: 3538.2 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.1318
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No