Information card for entry 7709474

Structure parameters

• Formula: C56 H47 F24 N13 Ni2 P4
• Calculated formula: C56 H47 F24 N13 Ni2 P4
• Title of publication: Stepwise synthesis and catalysis in C-S cross-coupling of pyridine-functionalized N-heterocyclic carbene nickel (II) complexes by mechanochemistry
• Authors of publication: Cui, Xiaoxiao; Hao, Xiujia; Guo, Fang
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 31.2054 ± 0.0015 Å
• b: 12.4113 ± 0.0006 Å
• c: 17.276 ± 0.0009 Å
• α: 90°
• β: 113.261 ± 0.002°
• γ: 90°
• Cell volume: 6147.1 ± 0.5 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No