Information card for entry 7105307

Structure parameters

• Formula: C60 H86 Cl N4 Ni
• Calculated formula: C60 H86 Cl N4 Ni
• SMILES: [Ni](Cl)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCCCCC
• Title of publication: A new aspect of nickel-catalyzed Grignard cross-coupling reactions: selective synthesis, structure, and catalytic behavior of a T-shape three-coordinate nickel(I) chloride bearing a bulky NHC ligand.
• Authors of publication: Miyazaki, Satoshi; Koga, Yuji; Matsumoto, Taisuke; Matsubara, Kouki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 1932 - 1934
• a: 12.976 ± 0.004 Å
• b: 20.197 ± 0.007 Å
• c: 21.226 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5563 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No