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Information card for entry 7045618
Preview
| Coordinates | 7045618.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H72 B2 F8 N2 P2 Pd2 |
|---|---|
| Calculated formula | C52 H72 B2 F8 N2 P2 Pd2 |
| SMILES | [Pd]12345[Pd]678([P](C9CCCCC9)(C9CCCCC9)c9c([C]%106=[CH]7[CH]4=[CH]5C=C%10N(C)C)cccc9)[CH]4[CH]3=[C]2(C(=C[CH]8=4)N(C)C)c2c([P]1(C1CCCCC1)C1CCCCC1)cccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Buchwald-Hartwig amination using Pd(i) dimer precatalysts supported by biaryl phosphine ligands. |
| Authors of publication | Kirlikovali, Kent O.; Cho, Eunho; Downard, Tyler J.; Grigoryan, Lilit; Han, Zheng; Hong, Sooji; Jung, Dahee; Quintana, Jason C.; Reynoso, Vanessa; Ro, Sooihk; Shen, Yi; Swartz, Kevin; Ter Sahakyan, Elizabeth; Wixtrom, Alex I.; Yoshida, Brandon; Rheingold, Arnold L.; Spokoyny, Alexander M. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 11 |
| Pages of publication | 3684 - 3688 |
| a | 9.2989 ± 0.0004 Å |
| b | 42.0772 ± 0.0015 Å |
| c | 14.9666 ± 0.0007 Å |
| α | 90° |
| β | 96.141 ± 0.003° |
| γ | 90° |
| Cell volume | 5822.4 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| 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 | 0.0926 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 230006 (current) | 2019-11-17 | cif/ Updating files of 7045616, 7045617, 7045618 Original log message: Adding full bibliography for 7045616--7045618.cif. |
7045618.cif |
| 206391 | 2018-02-13 | cif/ Adding structures of 7045616, 7045617, 7045618 via cif-deposit CGI script. |
7045618.cif |
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Users of the data should acknowledge the original authors of the
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