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Information card for entry 4068130
Preview
| Coordinates | 4068130.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H62 Cl2 O2 Si2 Zr |
|---|---|
| Calculated formula | C46 H62 Cl2 O2 Si2 Zr |
| SMILES | [Zr]123456789(O[C@@H](c%10ccc(Cl)cc%10)C([Si](C(C)C)(C(C)C)C(C)C)=C=C=C([Si](C(C)C)(C(C)C)C(C)C)[C@H](O1)c1ccc(Cl)cc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61 |
| Title of publication | Highly Efficient Synthesis ofcis-[3]Cumulenic Diols via Zirconocene-Mediated Coupling of 1,3-Butadiynes with Aldehydes |
| Authors of publication | Fu, Xiaoping; Yu, Shasha; Fan, Guoqin; Liu, Yuanhong; Li, Yuxue |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 2 |
| Pages of publication | 531 |
| a | 12.6446 ± 0.0009 Å |
| b | 21.666 ± 0.0015 Å |
| c | 16.8088 ± 0.0012 Å |
| α | 90° |
| β | 102.087 ± 0.001° |
| γ | 90° |
| Cell volume | 4502.8 ± 0.6 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0428 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178571 (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 4/06/81. |
4068130.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068130.cif |
| 38089 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4068126, 4068127, 4068128, 4068129, 4068130, 4068131 via cif-deposit CGI script. |
4068130.cif |
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Users of the data should acknowledge the original authors of the
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