Information card for entry 7201054

Structure parameters

• Formula: C16 H18 Cu F12 N2 O4
• Calculated formula: C16 H18 Cu F12 N2 O4
• SMILES: C[N]1([Cu]23([N](CC1)(C)C)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)C
• Title of publication: An integrated experimental and theoretical investigation on Cu(hfa)2·TMEDA: structure, bonding and reactivity
• Authors of publication: Bandoli, Giuliano; Barreca, Davide; Gasparotto, Alberto; Seraglia, Roberta; Tondello, Eugenio; Devi, Anjana; Fischer, Roland A.; Winter, Manuela; Fois, Ettore; Gamba, Aldo; Tabacchi, Gloria
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 28
• Pages of publication: 5998 - 6007
• a: 17.7404 ± 0.0006 Å
• b: 26.0745 ± 0.0011 Å
• c: 9.83 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4547.1 ± 0.3 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No