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Information card for entry 4085333
Preview
| Coordinates | 4085333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H38 Fe N P |
|---|---|
| Calculated formula | C35 H38 Fe N P |
| SMILES | [c]12([c]3([c]4([c]5([c]1(C)[Fe]16782345[C]2(=[CH]1C6([CH]7=[C]8(c1ccccc1)P2N(C)C)c1ccccc1)c1ccccc1)C)C)C)C |
| Title of publication | Synthesis, Structure, and Reactivity of Pentamethylcyclopentadienyl 2,4,6-Triphenylphosphinine Iron Complexes |
| Authors of publication | Rezaei Rad, Babak; Chakraborty, Uttam; Mühldorf, Bernd; Sklorz, Julian A. W.; Bodensteiner, Michael; Müller, Christian; Wolf, Robert |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 3 |
| Pages of publication | 622 |
| a | 17.6804 ± 0.0005 Å |
| b | 18.1961 ± 0.0005 Å |
| c | 18.5988 ± 0.0006 Å |
| α | 102.503 ± 0.002° |
| β | 90.002 ± 0.002° |
| γ | 101.497 ± 0.002° |
| Cell volume | 5718.6 ± 0.3 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178742 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/53. |
4085333.cif |
| 132970 | 2015-03-04 | cif/ Updating files of 4085329, 4085330, 4085331, 4085332, 4085333, 4085334, 4085335, 4085336 Original log message: Adding full bibliography for 4085329--4085336.cif. |
4085333.cif |
| 130838 | 2015-02-04 | cif/ Adding structures of 4085329, 4085330, 4085331, 4085332, 4085333, 4085334, 4085335, 4085336 via cif-deposit CGI script. |
4085333.cif |
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Users of the data should acknowledge the original authors of the
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