Information card for entry 7130098

Structure parameters

• Formula: C60 H47 N5 Ni
• Calculated formula: C60 H47 N5 Ni
• SMILES: [Ni]123[n]4c5=C(c6n2c(c2[n]1c(cc2)=C(c1n3c(c4cc5)c2c1c1n3c2c2ccccc2c2cc(cc(c32)c2ccccc12)C(C)(C)C)c1c(cc(cc1C)C)C)cc6)c1c(cc(cc1C)C)C
• 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: 10.9575 ± 0.0002 Å
• b: 13.4987 ± 0.0003 Å
• c: 18.8848 ± 0.0004 Å
• α: 73.327 ± 0.002°
• β: 74.156 ± 0.002°
• γ: 82.126 ± 0.002°
• Cell volume: 2568.97 ± 0.1 ų
• Cell temperature: 169.98 ± 0.11 K
• Ambient diffraction temperature: 169.98 ± 0.11 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: 0.0444
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No