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Information card for entry 4072447
Preview
| Coordinates | 4072447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H30 Zr |
|---|---|
| Calculated formula | C19 H30 Zr |
| SMILES | [Zr]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)([cH]1[cH]5[cH]6[cH]7[cH]81)(C)CC(CC)(CC)CC |
| Title of publication | Dialkyl and Methyl-Alkyl Zirconocenes: Synthesis and Characterization of Zirconocene-Alkyls That Model the Polymeryl Chain in Alkene Polymerizations |
| Authors of publication | Klamo, Sara B.; Wendt, Ola F.; Henling, Larry M.; Day, Michael W.; Bercaw, John E. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 12 |
| Pages of publication | 3018 |
| a | 17.658 ± 0.003 Å |
| b | 8.2098 ± 0.0013 Å |
| c | 25.878 ± 0.004 Å |
| α | 90° |
| β | 109.532 ± 0.002° |
| γ | 90° |
| Cell volume | 3535.6 ± 1 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0991 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.217 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4072447.cif |
| 178613 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/24. |
4072447.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072447.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072447.cif |
| 45815 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072447 via cif-deposit CGI script. |
4072447.cif |
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Users of the data should acknowledge the original authors of the
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