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Information card for entry 1517358
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Coordinates | 1517358.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | XPhosAu(MeCN)PF6 |
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Chemical name | (Acetonitrile)[2-dicyclohexylphosphino-2,4,6-triisopropylbiphenyl]gold(I) hexafluorophosphate |
Formula | C35 H52 Au F6 N P2 |
Calculated formula | C35 H52 Au F6 N P2 |
SMILES | [Au]([P](c1c(cccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C1CCCCC1)C1CCCCC1)[N]#CC.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Electrostatic control of regioselectivity via ion pairing in a Au(i)-catalyzed rearrangement |
Authors of publication | Lau, Vivian M.; Gorin, Craig F.; Kanan, Matthew W. |
Journal of publication | Chem. Sci. |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 12 |
Pages of publication | 4975 |
a | 22.231 ± 0.003 Å |
b | 12.5844 ± 0.0017 Å |
c | 12.8929 ± 0.0017 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3607 ± 0.8 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0359 |
Residual factor for significantly intense reflections | 0.0313 |
Weighted residual factors for significantly intense reflections | 0.0669 |
Weighted residual factors for all reflections included in the refinement | 0.0682 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.202 |
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/1517358.html
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