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Information card for entry 4063538
Preview
| Coordinates | 4063538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H32 N P Zr |
|---|---|
| Calculated formula | C31 H32 N P Zr |
| SMILES | [Zr]123456789(N(C8c8ccccc8)c8ccccc8)([cH]8[cH]1[cH]2[cH]3[cH]48)([cH]1[cH]5[cH]6[cH]7[cH]19)[P](c1ccccc1)(C)C |
| Title of publication | Mechanism of the Reaction of Alkynes with a "Constrained Geometry" Zirconaaziridine. PMe3Dissociates More Rapidly from the Constrained Geometry Complex than from its Cp2Analogue |
| Authors of publication | Kristian, Kathleen E.; Iimura, Masanori; Cummings, Sarah A.; Norton, Jack R.; Janak, Kevin E.; Pang, Keliang |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 2 |
| Pages of publication | 493 - 498 |
| a | 9.1153 ± 0.0004 Å |
| b | 18.2056 ± 0.0007 Å |
| c | 15.9726 ± 0.0006 Å |
| α | 90° |
| β | 106.162 ± 0.001° |
| γ | 90° |
| Cell volume | 2545.89 ± 0.18 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 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 | 0.0344 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.0716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178530 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/35. |
4063538.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063538.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063538.cif |
| 24289 | 2011-08-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4063538 via cif-deposit CGI script. |
4063538.cif |
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Users of the data should acknowledge the original authors of the
structural data.