Information card for entry 1518753

Structure parameters

• Common name: [Me2NN]Cu(h2-ArFN=ArF)
• Formula: C37 H31 Cu F12 N4
• Calculated formula: C37 H31 Cu F12 N4
• SMILES: [Cu]12(N(c3c(cccc3C)C)C(=CC(=[N]2c2c(C)cccc2C)C)C)[N](=[N]1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal‒ligand interactions
• Authors of publication: Tomson, Neil C.; Williams, Kamille D.; Dai, Xuliang; Sproules, Stephen; DeBeer, Serena; Warren, Timothy H.; Wieghardt, Karl
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2474
• a: 12.1667 ± 0.0016 Å
• b: 12.1867 ± 0.0016 Å
• c: 13.5954 ± 0.0018 Å
• α: 81.549 ± 0.002°
• β: 77.873 ± 0.002°
• γ: 65.444 ± 0.002°
• Cell volume: 1788.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No