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Information card for entry 4068695
Preview
| Coordinates | 4068695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H58 P2 Zr2 |
|---|---|
| Calculated formula | C48 H58 P2 Zr2 |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]16789%102345([cH]2[cH]9[cH]6[cH]%10[cH]12)[C](#[C]7c1ccccc1)[P](C(C)C)(C(C)C)[Zr]12345679%10([cH]%11[cH]9[cH]3[cH]2[cH]1%11)([cH]1[cH]%10[cH]6[cH]5[cH]41)[C](#[C]7c1ccccc1)[P]8(C(C)C)C(C)C |
| Title of publication | Unsymmetrical Zirconacyclopentadienes from Isolated Zirconacyclopropenes with 1-Alkynylphosphine Ligands |
| Authors of publication | Miller, Adam D.; Johnson, Samuel A.; Tupper, Karl A.; McBee, Jennifer L.; Tilley, T. Don |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 4 |
| Pages of publication | 1252 |
| a | 22.707 ± 0.003 Å |
| b | 9.3642 ± 0.0013 Å |
| c | 21.053 ± 0.003 Å |
| α | 90° |
| β | 112.552 ± 0.002° |
| γ | 90° |
| Cell volume | 4134.2 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.907 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178576 (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 4/06/86. |
4068695.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068695.cif |
| 39932 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068695 via cif-deposit CGI script. |
4068695.cif |
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Users of the data should acknowledge the original authors of the
structural data.