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Information card for entry 7052744
Preview
| Coordinates | 7052744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C100 H116 Cl8 F12 Fe2 N2 P6 |
|---|---|
| Calculated formula | C88 H88 Cl4 F12 Fe2 N2 P6 |
| SMILES | [c]12([c]3([c]4([c]5([c]1([Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#Cc1cccc(c2cccc(C#C[Fe]34567([c]8([c]6([c]5([c]4([c]38C)C)C)C)C)[P](CC[P]7(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)n2)n1)C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl |
| Title of publication | Novel 2,2′-bipyridine containing two (η2-dppe)(η5-C5Me5)Fe‒CC‒ redox-active units with an exceptionally spatially demanding substitution pattern |
| Authors of publication | Justaud, Frederic; Roisnel, Thierry; Lapinte, Claude |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 10 |
| Pages of publication | 2219 |
| a | 11.32 ± 0.0003 Å |
| b | 14.2718 ± 0.0004 Å |
| c | 16.4565 ± 0.0004 Å |
| α | 105.105 ± 0.001° |
| β | 107.197 ± 0.001° |
| γ | 95.493 ± 0.001° |
| Cell volume | 2408.64 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0846 |
| Residual factor for significantly intense reflections | 0.0761 |
| Weighted residual factors for significantly intense reflections | 0.2255 |
| Weighted residual factors for all reflections included in the refinement | 0.2322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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 |
|---|---|---|---|
| 180081 (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 7/05/27. |
7052744.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052744.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052744.cif |
| 28146 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7052744 via cif-deposit CGI script. |
7052744.cif |
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