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Information card for entry 4072350
Preview
| Coordinates | 4072350.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H87 B F20 N O P Ti |
|---|---|
| Calculated formula | C68 H87 B F20 N O P Ti |
| SMILES | [Ti]1234([O]5CCCC5)(N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)CC(/C=C/C(C)(C)C)C(C)(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.CCCCCC |
| Title of publication | Selective Catalytic Dimerization of Neohexene by [Cp*Ti(NPtBu3)Me][B(C6F5)4] |
| Authors of publication | Friesen, Dawn M.; Piers, Warren E.; Parvez, Masood |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 24 |
| Pages of publication | 6596 |
| a | 23.554 ± 0.007 Å |
| b | 13.974 ± 0.005 Å |
| c | 24.053 ± 0.005 Å |
| α | 90° |
| β | 118.863 ± 0.015° |
| γ | 90° |
| Cell volume | 6933 ± 4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0908 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178612 (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 4/07/23. |
4072350.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072350.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072350.cif |
| 44363 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072350 via cif-deposit CGI script. |
4072350.cif |
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Users of the data should acknowledge the original authors of the
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