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Information card for entry 7051964
Preview
| Coordinates | 7051964.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ggban3 |
|---|---|
| Formula | C42 H41 Fe O P3 |
| Calculated formula | C42 H41 Fe O P3 |
| SMILES | [FeH2]12([P](CC(C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)C#[O] |
| Title of publication | Synthesis and characterisation of [(triphos)Fe(CO)H2] and its protonation to a dihydrogen complex via an unconventional hydrogen-bonded intermediate |
| Authors of publication | Guilera, Gemma; McGrady, G. Sean; Steed, Jonathan W.; Burchell, Richard P. L.; Sirsch, Peter; Deeming, Anthony J. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 9 |
| Pages of publication | 1573 |
| a | 10.1997 ± 0.0003 Å |
| b | 18.1058 ± 0.0006 Å |
| c | 18.9884 ± 0.0007 Å |
| α | 90° |
| β | 96.489 ± 0.002° |
| γ | 90° |
| Cell volume | 3484.2 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.125 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180073 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19. |
7051964.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051964.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051964.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7051964.cif |
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