Information card for entry 7130378

Structure parameters

• Formula: C20 H30 B N3 O2
• Calculated formula: C20 H30 B N3 O2
• SMILES: O1C(=O)N(c2c(cccc2)[B]21C1CCCC2CCC1)C(=[N+](C)C)N(C)C
• 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: 7.8741 ± 0.0001 Å
• b: 11.4742 ± 0.0002 Å
• c: 10.7498 ± 0.0002 Å
• α: 90°
• β: 100.649 ± 0.002°
• γ: 90°
• Cell volume: 954.51 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No