Information card for entry 7041381

Structure parameters

• Formula: C18 H16 Cl F6 N7.5 Ni P
• Calculated formula: C18.5 H16 Cl F6 N7 Ni P
• SMILES: [Ni]12(=C3N(c4cccc[n]14)C=CN3Cc1[n]2nn(c1)Cc1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-].CC#N
• 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: 14.512 ± 0.0008 Å
• b: 9.4393 ± 0.0003 Å
• c: 34.1126 ± 0.0019 Å
• α: 90°
• β: 93.582 ± 0.005°
• γ: 90°
• Cell volume: 4663.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No