Information card for entry 7050516

Structure parameters

• Common name: tetrakis(2-allyl-6-methylphenoxo)tricopper(I,II) toluene solvate
• Chemical name: tetrakis(2-allyl-6-methylphenoxo)tricopper(I,II) toluene solvate
• Formula: C54 H60 Cu3 O4
• Calculated formula: C54 H60 Cu3 O4
• SMILES: c12c(cccc1C)C[CH]1=[CH2][Cu]3451([O]2)[Cu]1([O]2c6c(cccc6C)C[CH]6=[CH2][Cu]7826[O]1c1c(cccc1C)C[CH]8=[CH2]7)[O]4c1c(cccc1C)C[CH]5=[CH2]3.Cc1ccccc1.Cc1ccccc1
• Title of publication: Copper(ii) is harder than copper(i): a novel mixed-valence example from alkoxide chemistry
• Authors of publication: Gustafsson, Björn; Håkansson, Mikael; Jagner, Susan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 459
• a: 23.93 ± 0.006 Å
• b: 8.041 ± 0.003 Å
• c: 25.014 ± 0.005 Å
• α: 90°
• β: 105.739 ± 0.018°
• γ: 90°
• Cell volume: 4633 ± 2 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.331
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No