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Information card for entry 7045617
Preview
| Coordinates | 7045617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H70 B2 F8 O4 P2 Pd2 |
|---|---|
| Calculated formula | C52 H70 B2 F8 O4 P2 Pd2 |
| SMILES | [B](F)(F)(F)[F-].C1(CCCCC1)[P]1(C2CCCCC2)c2c([C]34=[C]5(OC)[CH]6=[CH](C=C3OC)[Pd]3786[Pd]6145[CH]1[C]8(OC)=[C]7(C(=C[CH]6=1)OC)c1ccccc1[P]3(C1CCCCC1)C1CCCCC1)cccc2.[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 | 19.9242 ± 0.0006 Å |
| b | 15.4346 ± 0.0004 Å |
| c | 19.9878 ± 0.0007 Å |
| α | 90° |
| β | 106.142 ± 0.002° |
| γ | 90° |
| Cell volume | 5904.4 ± 0.3 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| 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. |
7045617.cif |
| 206391 | 2018-02-13 | cif/ Adding structures of 7045616, 7045617, 7045618 via cif-deposit CGI script. |
7045617.cif |
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