Information card for entry 7130118

Structure parameters

• Formula: C40 H60 N2 O
• Calculated formula: C40 H60 N2 O
• SMILES: O1[C@H]2N(C(CC32CCC2(CC3)[C@H]1N(C(C2)(C)C)c1c(cccc1C(C)C)C(C)C)(C)C)c1c(cccc1C(C)C)C(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: 11.5644 ± 0.0014 Å
• b: 18.697 ± 0.002 Å
• c: 16.3994 ± 0.0019 Å
• α: 90°
• β: 95.825 ± 0.002°
• γ: 90°
• Cell volume: 3527.6 ± 0.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• 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: 0.0923
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No