Information card for entry 7130379

Structure parameters

• Formula: C38 H30 Al B F15 N3 O2
• Calculated formula: C38 H30 Al B F15 N3 O2
• SMILES: [Al](OC1=[O][B]2(c3c(N1C(=[N+](C)C)N(C)C)cccc3)C1CCCC2CCC1)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Intramolecular Frustrated Lewis Pair Mediated Approach to the C=O Bond Activation and Cleavage of Carbon Dioxide
• Authors of publication: Krempner, Clemens; Manankandayalage, Chamila; Katakam, Nandakumar; Unruh, Daniel K.; Aquino, Adelia
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.7204 ± 0.0002 Å
• b: 10.8134 ± 0.0001 Å
• c: 18.6892 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3783.28 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No