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Information card for entry 4106099
Preview
Coordinates | 4106099.cif |
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Original paper (by DOI) | HTML |
Formula | C30 H29 Cl N4 Ni |
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Calculated formula | C30 H29 Cl N4 Ni |
SMILES | [Ni]1(Cl)([N](c2ccccc2N1c1c(cccc1)c1ccccc1)(C)C)([n]1ccccc1)[n]1ccccc1 |
Title of publication | A Structure-Activity Study of Ni-Catalyzed Alkyl-Alkyl Kumada Coupling. Improved Catalysts for Coupling of Secondary Alkyl Halides |
Authors of publication | Peng Ren; Oleg Vechorkin; Kim von Allmen; Rosario Scopelliti; Xile Hu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 7084 - 7095 |
a | 9.209 ± 0.0018 Å |
b | 11.415 ± 0.002 Å |
c | 25.719 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2703.6 ± 0.9 Å3 |
Cell temperature | 140 ± 2 K |
Ambient diffraction temperature | 140 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0442 |
Residual factor for significantly intense reflections | 0.0423 |
Weighted residual factors for significantly intense reflections | 0.104 |
Weighted residual factors for all reflections included in the refinement | 0.106 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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