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Information card for entry 4071793
Preview
| Coordinates | 4071793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H42 Br Fe N P2 |
|---|---|
| Calculated formula | C43 H42 Br Fe N P2 |
| 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#Cc1cnc(Br)cc1 |
| Title of publication | Novel Straightforward Access to a 2,2′-Bipyridine Ligand Bearing Two “(η2-dppe)(η5-C5Me5)FeCC−” Redox-Active Substituents by Homocoupling of Mononuclear Organoiron(II) 2-Bromopyridyl Synthons |
| Authors of publication | Justaud, Frédéric; Argouarch, Gilles; Ghazala, Safaa Ibn; Toupet, Loic; Paul, Frédéric; Lapinte, Claude |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 16 |
| Pages of publication | 4260 |
| a | 12.0166 ± 0.0005 Å |
| b | 19.3821 ± 0.0008 Å |
| c | 16.1491 ± 0.0007 Å |
| α | 90° |
| β | 92.543 ± 0.003° |
| γ | 90° |
| Cell volume | 3757.5 ± 0.3 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178606 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/17. |
4071793.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071793.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071793.cif |
| 44047 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071793 via cif-deposit CGI script. |
4071793.cif |
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Users of the data should acknowledge the original authors of the
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