Information card for entry 7130119

Structure parameters

• Formula: C40 H58 B F4 N2
• Calculated formula: C40 H58 B F4 N2
• SMILES: F[B](F)(F)[F-].N1(c2c(cccc2C(C)C)C(C)C)C2=C3N(c4c(C(C)C)cccc4C(C)C)C(CC43CCC2(CC1(C)C)CC4)(C)C
• 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: 10.1982 ± 0.0002 Å
• b: 22.5087 ± 0.0005 Å
• c: 17.5373 ± 0.0004 Å
• α: 90°
• β: 100.021 ± 0.001°
• γ: 90°
• Cell volume: 3964.24 ± 0.15 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No