Information card for entry 7709476

Structure parameters

• Formula: C27 H22 Br F6 N6 Ni P
• Calculated formula: C27 H22 Br F6 N6 Ni P
• SMILES: Br[Ni]123[n]4c(cccc4)CN4c5c(N(C=24)CN2c4c(N(Cc6[n]1cccc6)C=32)cccc4)cccc5.[P](F)(F)(F)(F)(F)[F-]
• 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: 8.4515 ± 0.0004 Å
• b: 12.4422 ± 0.0006 Å
• c: 12.7049 ± 0.0007 Å
• α: 95.299 ± 0.002°
• β: 91.357 ± 0.002°
• γ: 96.987 ± 0.002°
• Cell volume: 1319.57 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No