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Information card for entry 4027216
Preview
Coordinates | 4027216.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H20 O3 |
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Calculated formula | C12 H20 O3 |
Title of publication | Palladium(II)-Catalyzed Cycloisomerization of Substituted 1,5-Hexadienes: A Combined Experimental and Computational Study on an Open and an Interrupted Hydropalladation/Carbopalladation/β-Hydride Elimination (HCHe) Catalytic Cycle |
Authors of publication | Björn Nelson; Sonja Herres-Pawlis; Wolf Hiller; Hans Preut; Carsten Strohmann; Martin Hiersemann |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 4980 - 4995 |
a | 7.2223 ± 0.0006 Å |
b | 8.8729 ± 0.0007 Å |
c | 10.2165 ± 0.0008 Å |
α | 97.124 ± 0.007° |
β | 97.815 ± 0.007° |
γ | 106.878 ± 0.008° |
Cell volume | 611.38 ± 0.09 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0481 |
Residual factor for significantly intense reflections | 0.0372 |
Weighted residual factors for significantly intense reflections | 0.0993 |
Weighted residual factors for all reflections included in the refinement | 0.1024 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4027216.html
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