Information card for entry 7130096

Structure parameters

• Formula: C96 H76 N6 Ni
• Calculated formula: C96 H76 N6 Ni
• Title of publication: 1,3-Dipolar cycloaddition of polycyclic azomethine ylide to norcorroles: towards dibenzoullazine-fused derivatives
• Authors of publication: Li, Sha; Sun, Yahan; Li, Xiaofang; Smaga, Oskar; Koniarz, Sebastian; Stępień, Marcin; Chmielewski, Piotr J.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.8776 ± 0.0007 Å
• b: 12.4674 ± 0.0005 Å
• c: 13.046 ± 0.0007 Å
• α: 104.32 ± 0.004°
• β: 108.42 ± 0.005°
• γ: 98.286 ± 0.004°
• Cell volume: 1723.27 ± 0.17 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No