Information card for entry 7130110

Structure parameters

• Formula: C40 H60 B2 F8 N2
• Calculated formula: C40 H60 B2 F8 N2
• 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: 11.0116 ± 0.0003 Å
• b: 14.7548 ± 0.0004 Å
• c: 15.4039 ± 0.0004 Å
• α: 101.896 ± 0.002°
• β: 110.763 ± 0.001°
• γ: 111.637 ± 0.001°
• Cell volume: 2005.29 ± 0.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0839
• Weighted residual factors for significantly intense reflections: 0.207
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No