Information card for entry 4121731

Structure parameters

• Formula: C26 H27 Cl2 Cu N7 O9.5
• Calculated formula: C26 H27 Cl2 Cu N7 O9.5
• 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: 10.334 ± 0.002 Å
• b: 11.469 ± 0.003 Å
• c: 12.422 ± 0.003 Å
• α: 80.86 ± 0.011°
• β: 78.93 ± 0.012°
• γ: 74.04 ± 0.009°
• Cell volume: 1380.4 ± 0.6 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: 0.0537
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No