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Information card for entry 4512587
Preview
| Coordinates | 4512587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H44 Fe P4 |
|---|---|
| Calculated formula | C42 H44 Fe P4 |
| SMILES | [FeH2]123[P](CC[P@]1(CC[P@@]2(CC[P]3(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[FeH2]123[P](CC[P@@]1(CC[P@]2(CC[P]3(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| 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 | 11.3961 ± 0.0004 Å |
| b | 11.8042 ± 0.0004 Å |
| c | 14.9611 ± 0.0004 Å |
| α | 88.014 ± 0.002° |
| β | 81.462 ± 0.002° |
| γ | 63.904 ± 0.003° |
| Cell volume | 1786.33 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| 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. |
4512587.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. |
4512587.cif |
| 132748 | 2015-03-04 | cif/ Updating files of 4512586, 4512587, 4512588, 4512589, 4512590 Original log message: Adding full bibliography for 4512586--4512590.cif. |
4512587.cif |
| 130343 | 2015-02-04 | cif/ Adding structures of 4512587 via cif-deposit CGI script. |
4512587.cif |
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Users of the data should acknowledge the original authors of the
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