Information card for entry 7007769

Structure parameters

• Common name: ((L2)Cu(CH3CN))
• Chemical name: [(L2)Cu(CH3CN)]
• Formula: C31 H38 Cu F6 N3
• Calculated formula: C31 H38 Cu F6 N3
• SMILES: [Cu]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(F)(F)F)C(F)(F)F)c1c(cccc1C(C)C)C(C)C)[N]#CC
• Title of publication: Electronic tuning of beta-diketiminate ligands with fluorinated substituents: effects on the O2-reactivity of mononuclear Cu(I) complexes.
• Authors of publication: Hill, Lyndal M. R.; Gherman, Benjamin F.; Aboelella, Nermeen W.; Cramer, Christopher J.; Tolman, William B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 41
• Pages of publication: 4944 - 4953
• a: 8.813 ± 0.0014 Å
• b: 15.86 ± 0.003 Å
• c: 11.4149 ± 0.0018 Å
• α: 90°
• β: 93.702 ± 0.003°
• γ: 90°
• Cell volume: 1592.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No