Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071560
Preview
| Coordinates | 4071560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H42 F10 O6 Ti2 |
|---|---|
| Calculated formula | C30 H42 F10 O6 Ti2 |
| SMILES | c1(c(c(c(c(c1F)F)F)F)F)[Ti]1(OC(C)C)(OC(C)C)[O](C(C)C)[Ti](c2c(c(c(c(c2F)F)F)F)F)(OC(C)C)(OC(C)C)[O]1C(C)C |
| 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 | 8.969 ± 0.0007 Å |
| b | 16.822 ± 0.0014 Å |
| c | 12.0463 ± 0.001 Å |
| α | 90° |
| β | 96.564 ± 0.007° |
| γ | 90° |
| Cell volume | 1805.6 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0706 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
| 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. |
4071560.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071560.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071560.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. |
4071560.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.