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Information card for entry 1549158
Preview
Coordinates | 1549158.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H35 B10 N O P Pd |
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Calculated formula | C34 H35 B10 N O P Pd |
SMILES | [Pd]12(Oc3c(C=[N]1C[C]1456[B]7892[BH]2%10%11[BH]%12%13%14[BH]%15%16%17[BH]%18%19%13[C]%131(c1ccccc1)([BH]2%12%18[BH]47%10%13)[BH]6%16%19[BH]58%15[BH]9%11%14%17)cccc3)[P](c1ccccc1)(c1ccccc1)c1cccc[c]1 |
Title of publication | Pd(ii)-catalyzed synthesis of bifunctionalized carboranes <i>via</i> cage B-H activation of 1-CH<sub>2</sub>NH<sub>2</sub>-<i>o</i>-carboranes. |
Authors of publication | Zhang, Xiaolei; Yan, Hong |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 16 |
Pages of publication | 3964 - 3969 |
a | 10.5093 ± 0.0006 Å |
b | 22.2105 ± 0.0013 Å |
c | 15.7027 ± 0.0007 Å |
α | 90° |
β | 105.021 ± 0.002° |
γ | 90° |
Cell volume | 3540 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0792 |
Residual factor for significantly intense reflections | 0.0481 |
Weighted residual factors for significantly intense reflections | 0.0984 |
Weighted residual factors for all reflections included in the refinement | 0.109 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1549158.html
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structural data.