Information card for entry 7041384

Structure parameters

• Formula: C49 H47 F18 N13 Ni2 O2 P3
• Calculated formula: C49 H47 F18 N13 Ni2 O2 P3
• SMILES: [Ni]12([OH][Ni]34[n]5ccccc5CN5C=4N(c4ccccc54)Cc4[n]3nn(c4)Cc3ccccc3)[n]3ccccc3CN3C=2N(c2ccccc32)Cc2[n]1nn(c2)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.CO
• Title of publication: Unsymmetrical NCN-pincer mononuclear and dinuclear nickel(ii) complexes of N-heterocyclic carbene (NHC): synthesis, structure and catalysis for Suzuki-Miyaura cross-coupling.
• Authors of publication: Gu, Shaojin; Du, Jiehao; Huang, Jingjing; Guo, Yun; Yang, Ling; Xu, Weilin; Chen, Wanzhi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 586 - 594
• a: 10.201 ± 0.002 Å
• b: 15.645 ± 0.003 Å
• c: 19.716 ± 0.004 Å
• α: 89.845 ± 0.003°
• β: 81.636 ± 0.003°
• γ: 71.188 ± 0.003°
• Cell volume: 2943.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1227
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No