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Information card for entry 4104132
Preview
| Coordinates | 4104132.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H46 Zr |
|---|---|
| Calculated formula | C38 H46 Zr |
| SMILES | C1(=C(c2c(cc(cc2C)C)C)C(=C([Zr]234567891([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91)CCC)c1c(cc(cc1C)C)C)CCC |
| Title of publication | Mesityl Alkyne Substituents for Control of Regiochemistry and Reversibility in Zirconocene Couplings: New Synthetic Strategies for Unsymmetrical Zirconacyclopentadienes and Conjugated Polymers |
| Authors of publication | Adam D. Miller; John F. Tannaci; Samuel A. Johnson; Hyuk Lee; Jennifer L. McBee; T. Don Tilley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 4917 - 4927 |
| a | 20.786 ± 0.007 Å |
| b | 17.808 ± 0.006 Å |
| c | 8.229 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3046 ± 1.8 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 52 |
| Hermann-Mauguin space group symbol | P n n a |
| Hall space group symbol | -P 2a 2bc |
| Residual factor for all reflections | 0.0973 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0641 |
| Weighted residual factors for all reflections included in the refinement | 0.0719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.708 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178787 (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 4/10/41. |
4104132.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104132.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104132.cif |
| 28641 | 2011-10-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4104132 via cif-deposit CGI script. |
4104132.cif |
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Users of the data should acknowledge the original authors of the
structural data.