Information card for entry 4121732

Structure parameters

• Formula: C26 H23 Cl Cu N8 O4
• Calculated formula: C26 H23 Cl Cu N8 O4
• SMILES: [Cu]123c4c5N(c6cccc(N(c7cccc(N(c8cccc(N(c4cc(c5)C#N)C)[n]18)C)[n]27)C)[n]36)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Direct Synthesis of High-Valent Aryl-Cu(II) and Aryl-Cu(III) Compounds: Mechanistic Insight into Arene C-H Bond Metalation.
• Authors of publication: Zhang, Hu; Yao, Bo; Zhao, Liang; Wang, De-Xian; Xu, Bo-Qing; Wang, Mei-Xiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 17
• Pages of publication: 6326 - 6332
• a: 10.629 ± 0.004 Å
• b: 11.129 ± 0.005 Å
• c: 12.417 ± 0.005 Å
• α: 111.368 ± 0.004°
• β: 96.113 ± 0.006°
• γ: 109.468 ± 0.0015°
• Cell volume: 1245.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No