Information card for entry 7130382

Structure parameters

• Formula: C30 H45 B F3 N3 O5 S Si
• Calculated formula: C30 H45 B F3 N3 O5 S Si
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[Si](OC1=[O][B]2(c3c(N1C(=[N+](C)C)N(C)C)cccc3)C1CCCC2CCC1)(C)(C)C.c1ccccc1
• 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: 8.02498 ± 0.00014 Å
• b: 12.9384 ± 0.0003 Å
• c: 17.0652 ± 0.0003 Å
• α: 86.1005 ± 0.0017°
• β: 80.4534 ± 0.0015°
• γ: 80.8641 ± 0.0017°
• Cell volume: 1723.6 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No