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Information card for entry 1550691
Preview
Coordinates | 1550691.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C53 H68 B11 N O3 |
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Calculated formula | C53 H68 B11 N O3 |
SMILES | OC(=O)[C]1234[B]567(/C=C/c8ccccc8)[B]891(/C=C/c1ccccc1)[B]1%102(/C=C/c2ccccc2)[B]2%113(/C=C/c3ccccc3)[B]345(/C=C/c4ccccc4)[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671.O=C(C)C.[N+](CC)(CC)(CC)CC |
Title of publication | Highly selective palladium-catalyzed one-pot, five-fold B‒H/C‒H cross coupling of monocarboranes with alkenes |
Authors of publication | Shen, Yunjun; Zhang, Kang; Liang, Xuewei; Dontha, Rakesh; Duttwyler, Simon |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 11.9981 ± 0.0003 Å |
b | 20.7041 ± 0.0004 Å |
c | 21.3976 ± 0.0004 Å |
α | 90° |
β | 92.91 ± 0.001° |
γ | 90° |
Cell volume | 5308.52 ± 0.19 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1609 |
Residual factor for significantly intense reflections | 0.0991 |
Weighted residual factors for significantly intense reflections | 0.2591 |
Weighted residual factors for all reflections included in the refinement | 0.3133 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 1.34139 Å |
Diffraction radiation type | GaKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1550691.html
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