Information card for entry 7041382

Structure parameters

• Formula: C38 H36 F18 N12 Ni2 O P3
• Calculated formula: C38 H36 F18 N12 Ni2 O P3
• SMILES: [Ni]12([n]3ccccc3CN3C=CN(C=23)Cc2[n]1nn(c2)Cc1ccccc1)[OH][Ni]12[n]3ccccc3CN3C=CN(C=23)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-]
• 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: 10.187 ± 0.001 Å
• b: 12.8538 ± 0.0011 Å
• c: 19.2945 ± 0.0017 Å
• α: 93.155 ± 0.007°
• β: 98.282 ± 0.008°
• γ: 108.215 ± 0.008°
• Cell volume: 2361.3 ± 0.4 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: 0.1673
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.3038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No