Information card for entry 7709830

Structure parameters

• Formula: C40 H31 F2 N5 Ni O2
• Calculated formula: C40 H31 F2 N5 Ni O2
• SMILES: c1(c2ccccc2)n(cc2[n+]1CC(=O)N1c3ccccc3O[Ni]21[n]1c(c2ccccc2)n(cc1)Cc1ccc(cc1)F)Cc1ccc(cc1)F
• Title of publication: Nickel(II) complexes containing tridentate ONCi Ligands (i = abnormal N-heterocyclic carbene donors) and their catalytic application in Suzuki-Miyaura coupling reaction
• Authors of publication: Lee, Jhen-Yi; Hsieh, Meng-Jun; Ho, Tsai-En; Wu, Bo-Hsin; Lee, Hon Man
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.003 ± 0.004 Å
• b: 15.252 ± 0.006 Å
• c: 30.153 ± 0.012 Å
• α: 90°
• β: 96.36 ± 0.03°
• γ: 90°
• Cell volume: 4115 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3032
• Residual factor for significantly intense reflections: 0.1242
• Weighted residual factors for significantly intense reflections: 0.3093
• Weighted residual factors for all reflections included in the refinement: 0.4371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No