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Information card for entry 4109871
Preview
| Coordinates | 4109871.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | {[NPN]*Zr(Py)}2(N2) |
|---|---|
| Formula | C86 H88 N8 P2 Zr2 |
| Calculated formula | C86 H88 N8 P2 Zr2 |
| SMILES | c1(c(cc(cc1C)C)C)N1c2ccc(cc2[P]2(c3ccccc3)c3cc(ccc3N(c3c(cc(cc3C)C)C)[Zr]312([N]1=[N]3[Zr]231(N(c1c(cc(cc1C)C)C)c1c(cc(cc1)C)[P]3(c1ccccc1)c1cc(ccc1N2c1c(cc(cc1C)C)C)C)[n]1ccccc1)[n]1ccccc1)C)C |
| Title of publication | New Side-On Bound Dinitrogen Complexes of Zirconium Supported by an Arene-Bridged Diamidophosphine Ligand and Their Reactivity with Dihydrogen |
| Authors of publication | Erin A. MacLachlan; Fiona M. Hess; Brian O. Patrick; Michael D. Fryzuk |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 10895 - 10905 |
| a | 19.6395 ± 0.0007 Å |
| b | 19.7497 ± 0.0008 Å |
| c | 27.0757 ± 0.0012 Å |
| α | 90° |
| β | 91.79 ± 0.001° |
| γ | 90° |
| Cell volume | 10496.8 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1497 |
| Weighted residual factors for all reflections included in the refinement | 0.163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178844 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98. |
4109871.cif |
| 174394 | 2016-01-12 | cif/4 Fixing some Z values and formulae |
4109871.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109871.cif |
| 58649 | 2012-05-29 | cif/ Adding structures of 4109871 via cif-deposit CGI script. |
4109871.cif |
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Users of the data should acknowledge the original authors of the
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