Information card for entry 7004292

Structure parameters

• Formula: C20 H16 Cu N6 O2
• Calculated formula: C20 H16 Cu N6 O2
• SMILES: [NH]1=C(C)N=C2c3c(C(=O)N2[Cu]21N1C(=O)c4ccccc4C1=NC(=[NH]2)C)cccc3
• 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: 11.9682 ± 0.0014 Å
• b: 3.8305 ± 0.0005 Å
• c: 19.416 ± 0.003 Å
• α: 90°
• β: 94.224 ± 0.009°
• γ: 90°
• Cell volume: 887.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0896
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No