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Information card for entry 1506973
Preview
| Coordinates | 1506973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H62 Cl2 F12 N8 P2 Pd |
|---|---|
| Calculated formula | C36 H62 Cl2 F12 N8 P2 Pd |
| SMILES | [Pd](Cl)(Cl)([n]1c(n(CCCC)cc1)c1n(cc[n+]1CCCC)CCCC)[n]1ccn(c1c1n(cc[n+]1CCCC)CCCC)CCCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | An ionic liquid-coordinated palladium complex: a highly efficient and recyclable catalyst for the Heck reaction. |
| Authors of publication | Xiao, Ji-Chang; Twamley, Brendan; Shreeve, Jean'ne M. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 21 |
| Pages of publication | 3845 - 3847 |
| a | 9.882 ± 0.002 Å |
| b | 10.758 ± 0.002 Å |
| c | 12.086 ± 0.002 Å |
| α | 109.18 ± 0.03° |
| β | 93.91 ± 0.03° |
| γ | 106.21 ± 0.03° |
| Cell volume | 1147 ± 0.5 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211196 (current) | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
1506973.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506973.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506973.cif |
| 51582 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506973 via cif-deposit CGI script. |
1506973.cif |
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