Information card for entry 7130384

Structure parameters

• Formula: C43 H62 B2 Cl2 F6 N6 O9 S2
• Calculated formula: C43 H62 B2 Cl2 F6 N6 O9 S2
• SMILES: [O]1=C(OC2=[O][B]3(c4c(N2C(=[N+](C)C)N(C)C)cccc4)C2CCCC3CCC2)N(c2c(cccc2)[B]21C1CCCC2CCC1)C(=[N+](C)C)N(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• 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: 12.9661 ± 0.0001 Å
• b: 13.2799 ± 0.0002 Å
• c: 15.5932 ± 0.0002 Å
• α: 74.551 ± 0.001°
• β: 83.647 ± 0.001°
• γ: 75.353 ± 0.001°
• Cell volume: 2501.15 ± 0.06 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 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: 0.0371
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No