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Information card for entry 4512586
Preview
| Coordinates | 4512586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C144 H154 B2 Fe3 O13 P8 |
|---|---|
| Calculated formula | C144 H134 B2 Fe3 O13 P8 |
| SMILES | [Fe]1234([P](CC[P]1(CC[P]2(CC[P]3(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[O]=C(O4)O[Fe](OC1=[O][Fe]234([P](CC[P]3(CC[P]4(CC[P]2(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)O1)([OH]C)([OH]C)([OH]C)[OH]C.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.OC.OC.O1CCCC1 |
| Title of publication | Iron(II) Complexes of the Linearrac-Tetraphos-1 Ligand as Efficient Homogeneous Catalysts for Sodium Bicarbonate Hydrogenation and Formic Acid Dehydrogenation |
| Authors of publication | Bertini, Federica; Mellone, Irene; Ienco, Andrea; Peruzzini, Maurizio; Gonsalvi, Luca |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | 1254 |
| a | 14.7034 ± 0.0006 Å |
| b | 15.3502 ± 0.0007 Å |
| c | 30.5317 ± 0.0013 Å |
| α | 81.607 ± 0.004° |
| β | 77.192 ± 0.004° |
| γ | 79.041 ± 0.004° |
| Cell volume | 6558.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1915 |
| Residual factor for significantly intense reflections | 0.0928 |
| Weighted residual factors for significantly intense reflections | 0.2255 |
| Weighted residual factors for all reflections included in the refinement | 0.286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296814 (current) | 2024-12-10 | Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries. |
4512586.cif |
| 179672 | 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 4/51/25. |
4512586.cif |
| 132748 | 2015-03-04 | cif/ Updating files of 4512586, 4512587, 4512588, 4512589, 4512590 Original log message: Adding full bibliography for 4512586--4512590.cif. |
4512586.cif |
| 130342 | 2015-02-04 | cif/ Adding structures of 4512586 via cif-deposit CGI script. |
4512586.cif |
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Users of the data should acknowledge the original authors of the
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