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Information card for entry 4326018
Preview
Coordinates | 4326018.cif |
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Original paper (by DOI) | HTML |
Formula | C20.25 H14.5 Cl0.5 F3 N O6 Pd |
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Calculated formula | C20.25 H14.5 Cl0.5 F3 N O6 Pd |
Title of publication | Regioselective Orthopalladation of (Z)-2-Aryl-4-Arylidene-5(4H)-Oxazolones: Scope, Kinetico-Mechanistic, and Density Functional Theory Studies of the C-H Bond Activation |
Authors of publication | Gheorghe-Doru Roiban; Elena Serrano; Tatiana Soler; Gabriel Aullón; Ion Grosu; Carlos Cativiela; Manuel Martínez; Esteban P. Urriolabeitia |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 8132 - 8143 |
a | 15.5086 ± 0.0004 Å |
b | 16.1894 ± 0.0006 Å |
c | 19.045 ± 0.0006 Å |
α | 106.424 ± 0.003° |
β | 101.629 ± 0.002° |
γ | 110.283 ± 0.003° |
Cell volume | 4056.7 ± 0.3 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 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 | 0.0531 |
Residual factor for significantly intense reflections | 0.0296 |
Weighted residual factors for significantly intense reflections | 0.046 |
Weighted residual factors for all reflections included in the refinement | 0.0478 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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