Information card for entry 4119846

Structure parameters

• Formula: C68 H87 F14 N9 Ni3 O
• Calculated formula: C68 H87 F14 N9 Ni3 O
• SMILES: [Ni]1234([n]5ccc(cc5c5[n]4c(cc(c5)C(C)(C)C)c4[n]2ccc(c4)C(C)(C)C)C(C)(C)C)[n]2c(c4[n]3c(c3[n]1ccc(c3)C(C)(C)C)cc(c4)C(C)(C)C)cc(cc2)C(C)(C)C.[Ni]12([Ni]([F]1)([F]2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.O1CCCC1.N#CC.N#CC.N#CC
• Title of publication: A Five-Coordinate Nickel(II) Fluoroalkyl Complex as a Precursor to a Spectroscopically Detectable Ni(III) Species
• Authors of publication: Cheng-Pan Zhang; Huan Wang; Axel Klein; Christian Biewer; Kathrin Stirnat; Yoshitaka Yamaguchi; Long Xu; Valente Gomez-Benitez; David A. Vicic
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8141 - 8144
• a: 25.819 ± 0.003 Å
• b: 11.1285 ± 0.0012 Å
• c: 25.279 ± 0.003 Å
• α: 90°
• β: 98.476 ± 0.003°
• γ: 90°
• Cell volume: 7184 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1635
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.2135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No