Information card for entry 4349964

Structure parameters

• Common name: [Cu(NNN-Et-Pincer)-CN](Et4N)
• Formula: C36 H49 Cu N5 O2
• Calculated formula: C36 H49 Cu N5 O2
• SMILES: [Cu]12(N(C(=O)c3[n]1c(ccc3)C(=O)N2c1c(cccc1CC)CC)c1c(cccc1CC)CC)C#N.[N+](CC)(CC)(CC)CC
• 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: 15.7451 ± 0.0018 Å
• b: 10.6651 ± 0.001 Å
• c: 20.59 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3457.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No