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Information card for entry 4071566
Preview
| Coordinates | 4071566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H54 B2 F20 O8 Zr2 |
|---|---|
| Calculated formula | C48 H54 B2 F20 O8 Zr2 |
| SMILES | c1(c(c(c(c(c1F)F)F)F)F)[B]1([O]2[Zr]3([O]([B](c5c(c(c(c(c5F)F)F)F)F)(c5c(c(F)c(c(c5F)F)F)F)[O]3[Zr]2([O]1C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)c1c(c(F)c(c(c1F)F)F)F |
| Title of publication | Reactivity of B(C6F5)3with Simple Early Transition Metal Alkoxides: Alkoxide-Aryl Exchange, THF Ring-Opening, or Acetonitrile CC Coupling |
| Authors of publication | Lorber, Christian; Choukroun, Robert; Vendier, Laure |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 19 |
| Pages of publication | 5017 |
| a | 10.872 ± 0.002 Å |
| b | 11.866 ± 0.003 Å |
| c | 12.017 ± 0.003 Å |
| α | 110.37 ± 0.02° |
| β | 105.386 ± 0.018° |
| γ | 98.153 ± 0.018° |
| Cell volume | 1353.4 ± 0.6 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178604 (current) | 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 4/07/15. |
4071566.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071566.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071566.cif |
| 43920 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071560, 4071561, 4071562, 4071563, 4071564, 4071565, 4071566 via cif-deposit CGI script. |
4071566.cif |
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Users of the data should acknowledge the original authors of the
structural data.