Information card for entry 4349971

Structure parameters

• Common name: [Cu(pincer)-CH=C=NH](Et4N)
• Formula: C33 H43 Cu N5 O2
• Calculated formula: C33 H43 Cu N5 O2
• SMILES: [Cu]12(C=C=N)N(C(=O)c3[n]1c(ccc3)C(=O)N2c1c(cccc1C)C)c1c(cccc1C)C.[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: 9.71595 ± 0.00018 Å
• b: 11.2474 ± 0.0002 Å
• c: 29.0701 ± 0.0005 Å
• α: 90°
• β: 98.9634 ± 0.0018°
• γ: 90°
• Cell volume: 3137.96 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No