Information card for entry 4349965

Structure parameters

• Common name: [Cu(NNN-Me-pincer)-CH2CN](Et4N)
• Formula: C33 H43 Cu N5 O2
• Calculated formula: C33 H43 Cu N5 O2
• SMILES: [Cu]12(N(C(=O)c3[n]1c(ccc3)C(=O)N2c1c(cccc1C)C)c1c(cccc1C)C)CC#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: 9.9439 ± 0.0005 Å
• b: 13.5474 ± 0.0007 Å
• c: 13.6659 ± 0.0007 Å
• α: 116.907 ± 0.005°
• β: 93.266 ± 0.004°
• γ: 101.939 ± 0.004°
• Cell volume: 1582.07 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No