Information card for entry 4349967

Structure parameters

• Common name: [Cu(NNN-iPr-ligand)-OH](Me4N)
• Formula: C35 H50 Cu N4 O3
• Calculated formula: C35 H50 Cu N4 O3
• SMILES: [Cu]12(N(C(=O)c3[n]1c(ccc3)C(=O)N2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)O.[N+](C)(C)(C)C
• Title of publication: Base induced C‒CN bond cleavage at room temperature: a convenient method for the activation of acetonitrile
• Authors of publication: Zhang, Xiaofeng; Zhang, Zilong; Xiang, Shiqun; Zhu, Yingzu; Chen, Changneng; Huang, Deguang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 1135
• a: 13.63106 ± 0.00016 Å
• b: 17.20745 ± 0.00019 Å
• c: 14.4003 ± 0.0002 Å
• α: 90°
• β: 101.107 ± 0.0013°
• γ: 90°
• Cell volume: 3314.4 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No