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Information card for entry 4063539
Preview
| Coordinates | 4063539.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H48 N2 Si Zr |
|---|---|
| Calculated formula | C42 H48 N2 Si Zr |
| SMILES | [Zr]123456(N(C(C)(C)C)[Si]([c]27[c]3([c]4([c]5([c]17C)C)C)C)(C)C)N(c1ccccc1)C(c1ccccc1)C(c1ccccc1)=C6c1ccccc1 |
| 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 | 15.5425 ± 0.0018 Å |
| b | 14.6123 ± 0.0016 Å |
| c | 16.4795 ± 0.0018 Å |
| α | 90° |
| β | 102.656 ± 0.002° |
| γ | 90° |
| Cell volume | 3651.8 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0896 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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. |
4063539.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063539.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063539.cif |
| 24290 | 2011-08-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4063539 via cif-deposit CGI script. |
4063539.cif |
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Users of the data should acknowledge the original authors of the
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