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Information card for entry 4109872
Preview
| Coordinates | 4109872.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | {[NPN]*Zr}(N2){[NPN]*Zr(PMe2Ph)} |
|---|---|
| Formula | C84 H88 N6 P3 Zr2 |
| Calculated formula | C84 H88 N6 P3 Zr2 |
| SMILES | N1([Zr]23(N(c4c(C)cc(cc4C)C)c4c([P]2(c2c1ccc(c2)C)c1ccccc1)cc(C)cc4)[N]1[Zr]24([P](c5c(N4c4c(C)cc(cc4C)C)ccc(c5)C)(c4ccccc4)c4cc(ccc4N2c2c(C)cc(C)cc2C)C)([P](c2ccccc2)(C)C)[N]3=1)c1c(C)cc(cc1C)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 | 23.7417 ± 0.0008 Å |
| b | 15.2378 ± 0.0005 Å |
| c | 23.7851 ± 0.0008 Å |
| α | 90° |
| β | 98.896 ± 0.002° |
| γ | 90° |
| Cell volume | 8501.3 ± 0.5 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0615 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4109872.cif |
| 174394 | 2016-01-12 | cif/4 Fixing some Z values and formulae |
4109872.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109872.cif |
| 58650 | 2012-05-29 | cif/ Adding structures of 4109872 via cif-deposit CGI script. |
4109872.cif |
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