Information card for entry 1520021

Structure parameters

• Formula: C30 H34 Cu F6 N2 O2
• Calculated formula: C30 H34 Cu F6 N2 O2
• SMILES: [Cu]123Oc4c(C(C)(C)C)cc(cc4C=[N]3[C@@H]3CCCC[C@H]3[N]2=Cc2c(c(cc(c2)C(F)(F)F)C(C)(C)C)O1)C(F)(F)F.[Cu]123Oc4c(C(C)(C)C)cc(cc4C=[N]3[C@H]3CCCC[C@@H]3[N]2=Cc2c(c(cc(c2)C(F)(F)F)C(C)(C)C)O1)C(F)(F)F
• Title of publication: Influence of Electron-Withdrawing Substituents on the Electronic Structure of Oxidized Ni and Cu Salen Complexes.
• Authors of publication: Chiang, Linus; Herasymchuk, Khrystyna; Thomas, Fabrice; Storr, Tim
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 5970 - 5980
• a: 8.3007 ± 0.0007 Å
• b: 17.9066 ± 0.0014 Å
• c: 19.9819 ± 0.0016 Å
• α: 90°
• β: 98.904 ± 0.0015°
• γ: 90°
• Cell volume: 2934.3 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No