Information card for entry 7710200

Structure parameters

• Formula: C94.3 H63 Cl3 N42 Ni3 O10.6
• Calculated formula: C94.302 H63 Cl3 N42 Ni3 O10.596
• Title of publication: Self-assembly of Ni(ii) metallacycles (a square and a triangle) supported by tetrazine radical bridges
• Authors of publication: Wang, Te; Yao, Binling; Guo, Zhilin; Chang, Xiaoyong; Deng, Yi-Fei; Zhang, Yuan-Zhu
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 19.7747 ± 0.0006 Å
• b: 19.7747 ± 0.0006 Å
• c: 48.334 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16368.3 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2375
• Weighted residual factors for all reflections included in the refinement: 0.2548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No