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Information card for entry 4102147
Preview
Coordinates | 4102147.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H25 Br2 Cl2 N3 O Pd |
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Calculated formula | C20 H25 Br2 Cl2 N3 O Pd |
SMILES | [Pd]12(Br)(Br)([n]3cccc4cccc(N1C(=O)C(C2)(C)C)c34)C#[N]C(C)(C)C.C(Cl)Cl |
Title of publication | Auxiliary-Assisted Palladium-Catalyzed Arylation and Alkylation of sp2 and sp3 Carbon-Hydrogen Bonds |
Authors of publication | Dmitry Shabashov; Olafs Daugulis |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2010 |
Journal volume | 132 |
Pages of publication | 3965 - 3972 |
a | 9.948 ± 0.0009 Å |
b | 10.5972 ± 0.0009 Å |
c | 11.8562 ± 0.001 Å |
α | 94.143 ± 0.001° |
β | 96.995 ± 0.001° |
γ | 96.737 ± 0.001° |
Cell volume | 1227.27 ± 0.18 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0337 |
Residual factor for significantly intense reflections | 0.0286 |
Weighted residual factors for significantly intense reflections | 0.0786 |
Weighted residual factors for all reflections included in the refinement | 0.0822 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4102147.html
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