Information card for entry 7130097

Structure parameters

• Formula: C60 H51 N5 Ni
• Calculated formula: C60 H51 N5 Ni
• SMILES: [Ni]123n4c5C(=C6[N]1=C([C@H]1[C@@H]6[C@H]6N7[C@@H]1c1ccccc1c1c7c(cc(c1)C(C)(C)C)c1ccccc61)c1n3c(C(=c3[n]2c(c4cc5)cc3)c2c(cc(cc2C)C)C)cc1)c1c(cc(cc1C)C)C.[Ni]123[n]4c5C(=C6[N]1=C([C@@H]1[C@H]6[C@@H]6N7[C@H]1c1ccccc1c1c7c(cc(c1)C(C)(C)C)c1ccccc61)c1n3c(C(=c3[n]2c(c4cc5)cc3)c2c(cc(cc2C)C)C)cc1)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: 10.9639 ± 0.0003 Å
• b: 27.0997 ± 0.0006 Å
• c: 16.6678 ± 0.0005 Å
• α: 90°
• β: 105.144 ± 0.003°
• γ: 90°
• Cell volume: 4780.3 ± 0.2 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No