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Information card for entry 4121733
Preview
Coordinates | 4121733.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H26 Cl Cu N7 O5 |
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Calculated formula | C26 H26 Cl Cu N7 O5 |
SMILES | [Cu]123c4c5N(c6cccc([n]36)N(c3cccc([n]23)N(c2cccc([n]12)N(c4cc(c5)OC)C)C)C)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 | 27.12 ± 0.01 Å |
b | 8.463 ± 0.003 Å |
c | 26.409 ± 0.009 Å |
α | 90° |
β | 113.04 ± 0.004° |
γ | 90° |
Cell volume | 5578 ± 3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0859 |
Residual factor for significantly intense reflections | 0.074 |
Weighted residual factors for significantly intense reflections | 0.2099 |
Weighted residual factors for all reflections included in the refinement | 0.226 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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