Information card for entry 2017139

Structure parameters

• Common name: [Cu(CYMB)2]
• Chemical name: <i>trans</i>-bis{2-[(2-cyanoethyl)iminomethyl]phenolato}copper(II)
• Formula: C20 H18 Cu N4 O2
• Calculated formula: C20 H18 Cu N4 O2
• SMILES: C(CC#N)[N]1=Cc2ccccc2O[Cu]21[N](=Cc1ccccc1O2)CCC#N
• Title of publication: X-ray structure and density functional theory studies of an unexpected product: <i>trans</i>-bis{2-[(2-cyanoethyl)iminomethyl]phenolato}copper(II)
• Authors of publication: Corsini, Maddalena; Zanello, Piero; Cini, Renzo; Tamasi, Gabriella
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: m219 - m223
• a: 20.655 ± 0.006 Å
• b: 5.4 ± 0.001 Å
• c: 17.653 ± 0.003 Å
• α: 90°
• β: 108.29 ± 0.01°
• γ: 90°
• Cell volume: 1869.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes