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Information card for entry 4120448
Preview
Coordinates | 4120448.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C64 H112 Cu8 |
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Calculated formula | C64 H112 Cu8 |
SMILES | [C]12(=[C]([C]3(=[C]4(CCC)[Cu]56783[Cu]39%10%11%121[Cu]1%13%1425[C]2([C](=[C]6(CCC)[Cu]56%1579%13[C]7(=[C]([C]9(=[C]%13(CCC)[Cu]%145([C]1=2CCC)[Cu]1%1169%13[C]3(=[C]([C]2(=[C]3(CCC)[Cu]48%10[Cu]%12%157123)CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC |
Title of publication | Isolable and well-defined butadienyl organocopper(i) aggregates: facile synthesis, structural characterization, and reaction chemistry. |
Authors of publication | Geng, Weizhi; Wei, Junnian; Zhang, Wen-Xiong; Xi, Zhenfeng |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 2 |
Pages of publication | 610 - 613 |
a | 14.232 ± 0.003 Å |
b | 16.803 ± 0.003 Å |
c | 14.491 ± 0.003 Å |
α | 90° |
β | 101.19 ± 0.03° |
γ | 90° |
Cell volume | 3399.5 ± 1.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293.15 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1296 |
Residual factor for significantly intense reflections | 0.0491 |
Weighted residual factors for significantly intense reflections | 0.0743 |
Weighted residual factors for all reflections included in the refinement | 0.0819 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.