Information card for entry 7004293

Structure parameters

• Formula: C22 H22 Cu N6 O3
• Calculated formula: C22 H22 Cu N6 O3
• SMILES: N1=C2c3c(C(=O)N2[Cu]2(N4C(=O)c5ccccc5C4=NC(=[NH]2)CC)[NH]=C1CC)cccc3.O
• Title of publication: Copper-mediated imine‒nitrile coupling leading to unsymmetric 1,3,5-triazapentadienato complexes containing the incorporated iminoisoindolin-1-one moiety
• Authors of publication: Kopylovich, Maximilian N.; Luzyanin, Konstantin V.; Haukka, Matti; Pombeiro, Armando J. L.; Kukushkin, Vadim Yu.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 38
• Pages of publication: 5220 - 5224
• a: 27.912 ± 0.002 Å
• b: 4.975 ± 0.0002 Å
• c: 17.4311 ± 0.0012 Å
• α: 90°
• β: 124.989 ± 0.002°
• γ: 90°
• Cell volume: 1983 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No