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Information card for entry 4074684
Preview
| Coordinates | 4074684.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H92 F5 Fe2 I O4 P2 Pd |
|---|---|
| Calculated formula | C74 H92 F5 Fe2 I O4 P2 Pd |
| SMILES | [Pd](c1c(c(F)c(c(F)c1F)F)F)(I)([P]([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[c]8([cH]91)C1(OCCO1)c1ccccc1)(C1CCCCC1)C1CCCCC1)[P]([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[c]6([cH]7[cH]8[cH]91)C1(OCCO1)c1ccccc1)(C1CCCCC1)C1CCCCC1.CCCCCC |
| Title of publication | 1,1'-P/O-Ferrocenyl Ligands in Palladium-Catalyzed Suzuki Coupling of Aryl Chlorides |
| Authors of publication | Teo, Shihui; Weng, Zhiqiang; Hor, T. S. Andy |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 5 |
| Pages of publication | 1199 - 1205 |
| a | 11.4379 ± 0.0004 Å |
| b | 17.5926 ± 0.0006 Å |
| c | 18.4657 ± 0.0007 Å |
| α | 75.977 ± 0.001° |
| β | 76.18 ± 0.001° |
| γ | 79.435 ± 0.001° |
| Cell volume | 3469.4 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0956 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209826 (current) | 2018-08-17 | cif/4/ Updating bibliography in entries 4060850-4060853, 4074682-4074685. Marking entries 4060850-4060853 as duplicates of entries 4074682-4074685. |
4074684.cif |
| 178635 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/46. |
4074684.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074684.cif |
| 48653 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074684 via cif-deposit CGI script. |
4074684.cif |
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