Information card for entry 4038924

Structure parameters

• Formula: C55 H80 N6
• Calculated formula: C55 H80 N6
• Title of publication: Synthetic Factors Governing Access to Tris(β-diketimine) Cyclophanes versus Tripodal Tri-β-aminoenones
• Authors of publication: Eaton, Mary C.; Knight, Brian J.; Brahmi, Robin; Ferreira, Ricardo B.; Catalano, Vincent J.; Rheingold, Arnold L.; Ghiviriga, Ion; Murray, Leslie J.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 18.7848 ± 0.0018 Å
• b: 30.833 ± 0.003 Å
• c: 16.9686 ± 0.0018 Å
• α: 90°
• β: 92.29 ± 0.002°
• γ: 90°
• Cell volume: 9820.2 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.1004
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No