Information card for entry 7041385

Structure parameters

• Formula: C24 H21 Cl F6 N7 Ni P
• Calculated formula: C24 H21 Cl F6 N7 Ni P
• SMILES: [Ni]12(=C3N(c4[n]2cccc4)c2c(N3Cc3[n]1nn(c3)Cc1ccccc1)cccc2)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: 10.2719 ± 0.0018 Å
• b: 11.226 ± 0.002 Å
• c: 13.006 ± 0.002 Å
• α: 104.179 ± 0.003°
• β: 100.409 ± 0.003°
• γ: 108.847 ± 0.003°
• Cell volume: 1319.8 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No