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Information card for entry 4070698
Preview
| Coordinates | 4070698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H59 F3 N6 O3 S Si2 Zr |
|---|---|
| Calculated formula | C39 H59 F3 N6 O3 S Si2 Zr |
| SMILES | C1C2(CN([Si](C)(C)C(C)(C)C)[Zr](N1[Si](C)(C)C(C)(C)C)([n]1c2cccc1)(N=n1ccccc1)([n]1ccccc1)OS(=O)(=O)C(F)(F)F)C.c1(ccccc1)C |
| Title of publication | A Zirconium (1-Pyridinio)imido Complex: Facile N−N Bond Cleavage and N−C Bond Formation |
| Authors of publication | Herrmann, Heike; Lloret Fillol, Julio; Wadepohl, Hubert; Gade, Lutz H. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 2 |
| Pages of publication | 172 |
| a | 10.8684 ± 0.0011 Å |
| b | 13.9752 ± 0.0015 Å |
| c | 15.6286 ± 0.0017 Å |
| α | 82.742 ± 0.002° |
| β | 81.84 ± 0.002° |
| γ | 75.184 ± 0.002° |
| Cell volume | 2261.6 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0764 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1373 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.187 |
| 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 |
|---|---|---|---|
| 178595 (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 4/07/06. |
4070698.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070698.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070698.cif |
| 42648 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070698, 4070699, 4070700 via cif-deposit CGI script. |
4070698.cif |
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Users of the data should acknowledge the original authors of the
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