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Information card for entry 4088982
Preview
| Coordinates | 4088982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H92 Fe2 N4 O11 P2 Pd2 S2 |
|---|---|
| Calculated formula | C80 H82 Fe2 N4 O10 P2 Pd2 S2 |
| SMILES | [P]1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]9[cH]8[cH]7[cH]23)CNC(=O)c2c(S(=O)(=O)O[Pd]3([P]([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[c]5([cH]%11[cH]%10[cH]9[cH]45)CNC(=O)c4c(S(=O)(=O)O[Pd]51[N](Cc1c5cccc1)(C)C)cccc4)(c1ccccc1)c1ccccc1)[N](Cc1c3cccc1)(C)C)cccc2)(c1ccccc1)c1ccccc1.CO.CO |
| Title of publication | Synthesis of a Polar Phosphinoferrocene Amidosulfonate Ligand and Its Application in Pd-Catalyzed Cross-Coupling Reactions of Aromatic Boronic Acids and Acyl Chlorides in an Aqueous Medium |
| Authors of publication | Škoch, Karel; Císařová, Ivana; Štěpnička, Petr |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 19 |
| Pages of publication | 3378 |
| a | 11.5169 ± 0.0002 Å |
| b | 13.5786 ± 0.0002 Å |
| c | 25.1951 ± 0.0004 Å |
| α | 90° |
| β | 97.0534 ± 0.0006° |
| γ | 90° |
| Cell volume | 3910.28 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.0236 |
| Weighted residual factors for significantly intense reflections | 0.0591 |
| Weighted residual factors for all reflections included in the refinement | 0.0604 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288246 (current) | 2023-12-12 | Removed the misspelt '_space_group_name_h-m' data name since the same space group information is already provided using proper data names. |
4088982.cif |
| 237908 | 2019-11-24 | cif/ Adding structures of 4088981, 4088982 via cif-deposit CGI script. |
4088982.cif |
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Users of the data should acknowledge the original authors of the
structural data.