Information card for entry 7709477

Structure parameters

• Formula: C28 H26 Br2 N6 Ni O
• Calculated formula: C28 H26 Br2 N6 Ni O
• SMILES: [Br-].[Br-].[Ni]123[n]4c(CN5C=2N(c2c5cccc2)CN2C=3N(c3c2cccc3)Cc2[n]1cccc2)cccc4.OC
• 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: 9.1629 ± 0.0007 Å
• b: 11.9336 ± 0.001 Å
• c: 12.1402 ± 0.0009 Å
• α: 91.507 ± 0.004°
• β: 96.448 ± 0.004°
• γ: 96.523 ± 0.004°
• Cell volume: 1309.52 ± 0.18 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No