Information card for entry 7130101

Structure parameters

• Formula: C84 H68 N6 Ni
• Calculated formula: C84 H68 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: 14.1056 ± 0.0003 Å
• b: 16.2881 ± 0.0004 Å
• c: 16.8703 ± 0.0003 Å
• α: 68.754 ± 0.002°
• β: 68.962 ± 0.002°
• γ: 83.788 ± 0.002°
• Cell volume: 3370.7 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0878
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No