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Information card for entry 4512490
Preview
| Coordinates | 4512490.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H24 F3 Fe N5 O4 S |
|---|---|
| Calculated formula | C25 H24 F3 Fe N5 O4 S |
| SMILES | [Fe]12(OS(=O)(=O)C(F)(F)F)([O]3CCCC3)[n]3c(cccc3N=C3N1C(=Nc1[n]2c(ccc1)C)c1c3cccc1)C |
| Title of publication | Regulation of Iron-Catalyzed Olefin Hydroboration by Ligand Modifications at a Remote Site |
| Authors of publication | Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 411 |
| a | 8.4756 ± 0.0002 Å |
| b | 8.8071 ± 0.0003 Å |
| c | 18.6806 ± 0.0013 Å |
| α | 99.732 ± 0.007° |
| β | 90.796 ± 0.006° |
| γ | 112.598 ± 0.008° |
| Cell volume | 1264.06 ± 0.13 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0788 |
| Residual factor for significantly intense reflections | 0.0735 |
| Weighted residual factors for significantly intense reflections | 0.2118 |
| Weighted residual factors for all reflections included in the refinement | 0.2194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179671 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24. |
4512490.cif |
| 130416 | 2015-02-04 | cif/ Updating files of 4512489, 4512490, 4512491 Original log message: Adding full bibliography for 4512489--4512491.cif. |
4512490.cif |
| 128892 | 2014-12-21 | cif/ Adding structures of 4512489, 4512490, 4512491 via cif-deposit CGI script. |
4512490.cif |
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Users of the data should acknowledge the original authors of the
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