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Information card for entry 4119156
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4119156.cif |
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Original paper (by DOI) | HTML |
Formula | C31 H36 F3 Ni O4 P S |
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Calculated formula | C31 H36 F3 Ni O4 P S |
SMILES | [Ni]1([P](c2ccccc2)(c2ccccc2)C2CCCCC2)([O]=C(c2c(C1)cccc2)C(C)(C)C)OS(=O)(=O)C(F)(F)F |
Title of publication | Nickel-Catalyzed Cross Couplings of Benzylic Ammonium Salts and Boronic Acids: Stereospecific Formation of Diarylethanes via C-N Bond Activation |
Authors of publication | Prantik Maity; Danielle M. Shacklady-McAtee; Glenn P. A. Yap; Eric R. Sirianni; Mary P. Watson |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 280 - 285 |
a | 10.3072 ± 0.0018 Å |
b | 11.549 ± 0.002 Å |
c | 15.755 ± 0.003 Å |
α | 109.485 ± 0.003° |
β | 93.164 ± 0.003° |
γ | 112.72 ± 0.003° |
Cell volume | 1593.9 ± 0.5 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 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 | 0.0693 |
Residual factor for significantly intense reflections | 0.0486 |
Weighted residual factors for significantly intense reflections | 0.1207 |
Weighted residual factors for all reflections included in the refinement | 0.1341 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
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/4119156.html
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Users of the data should acknowledge the original authors of the
structural data.