Information card for entry 7130116

Structure parameters

• Formula: C41 H62 B2 Cl2 F8 N2
• Calculated formula: C41 H62 B2 Cl2 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: 9.5425 ± 0.0008 Å
• b: 10.9809 ± 0.0009 Å
• c: 22.1072 ± 0.0019 Å
• α: 102.688 ± 0.001°
• β: 91.331 ± 0.001°
• γ: 94.583 ± 0.001°
• Cell volume: 2250.7 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No