Information card for entry 7130102

Structure parameters

• Formula: C93 H92 N7 Ni O2
• Calculated formula: C93 H92 N7 Ni O2
• SMILES: [Ni]123n4c5cc(c4C(=C4[N]1=C([C@H]1[C@@H]4[C@H]4N6c7c(c8c4cccc8)cc(cc7c4ccccc4[C@H]16)C(C)(C)C)c1n2c(cc1)C(=C1[N]3=C5[C@H]2[C@@H]1[C@H]1N3c4c(c5c1cccc5)cc(cc4c1ccccc1[C@H]23)C(C)(C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)N(=O)=O.[Ni]123n4c5C6=[N]3C(=C(c3ccc(n23)C2=[N]1C(=C(c4c(N(=O)=O)c5)c1c(cc(cc1C)C)C)[C@H]1[C@@H]2[C@H]2N3[C@@H]1c1ccccc1c1cc(cc(c31)c1ccccc21)C(C)(C)C)c1c(cc(cc1C)C)C)[C@H]1[C@@H]6[C@H]2N3[C@@H]1c1ccccc1c1cc(cc(c31)c1ccccc21)C(C)(C)C.CCCCCC.CCCCCC.CCCCCC
• 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: 13.94 ± 0.0003 Å
• b: 22.0062 ± 0.0003 Å
• c: 28.7167 ± 0.0004 Å
• α: 75.192 ± 0.001°
• β: 78.676 ± 0.001°
• γ: 86.73 ± 0.001°
• Cell volume: 8350.7 ± 0.2 ų
• Cell temperature: 170 ± 0.16 K
• Ambient diffraction temperature: 170 ± 0.16 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.407
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No