Information card for entry 4327309

Structure parameters

• Common name: [Cu^I^4(trif)]^.^C6 H14
• Chemical name: [(1,3,5-Tris[2'-((pyrazol-1-yl)methyl) phenyl]benzene)copper(I)](trifluoromethanesulfonate) ^.^ hexane
• Formula: C37 H30 Cu F3 N6 O3 S
• Calculated formula: C37 H30 Cu F3 N6 O3 S
• SMILES: [O-]S(=O)(=O)C(F)(F)F.[Cu]12[n]3cccn3Cc3c(cccc3)c3cc(c4c(Cn5ccc[n]25)cccc4)cc(c2c(Cn4ccc[n]14)cccc2)c3
• Title of publication: A Tris(pyrazolyl) η6-Arene Ligand That Selects Cu(I) over Cu(II)
• Authors of publication: Robert T. Stibrany; Chengmin Zhang; Thomas J. Emge; Harvey J. Schugar; Joseph A. Potenza; Spencer Knapp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Pages of publication: 9713 - 9720
• a: 12.7358 ± 0.0004 Å
• b: 12.7358 ± 0.0004 Å
• c: 44.271 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6218.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No