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Information card for entry 7116348
Preview
| Coordinates | 7116348.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51 H51 Cl2 F6 Fe O P4 |
|---|---|
| Calculated formula | C51 H51 Cl2 F6 Fe O P4 |
| SMILES | [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#CP(=O)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl |
| Title of publication | Easy and quantitative access to Fe(II) and Fe(III) di(aryl)alkynylphosphine oxides featuring [Fe(dppe)Cp*] endgroups: terminal P[double bond, length as m-dash]O functionality blocks the dimerisation of the Fe(III) derivatives |
| Authors of publication | Ayham Tohme; Charles T. Hagen; Stephanie Essafi (nee Labouille); Arnaud Bondon; Thierry Roisnel; Duncan Carmichael; Frederic Paul |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 1316 |
| a | 12.7886 ± 0.0013 Å |
| b | 17.372 ± 0.002 Å |
| c | 22.188 ± 0.003 Å |
| α | 90° |
| β | 92.649 ± 0.005° |
| γ | 90° |
| Cell volume | 4924.1 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0653 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180277 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63. |
7116348.cif |
| 129596 | 2015-01-13 | cif/ Adding structures of 7116348, 7116349, 7116350, 7116351 via cif-deposit CGI script. |
7116348.cif |
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Users of the data should acknowledge the original authors of the
structural data.