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Information card for entry 4068831
Preview
| Coordinates | 4068831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C22 H31 F12 N3 O2 W |
|---|---|
| Calculated formula | C22 H31 F12 N3 O2 W |
| SMILES | [W](OC(C)(C(F)(F)F)C(F)(F)F)(OC(C)(C(F)(F)F)C(F)(F)F)(N=c1n(ccn1C(C)(C)C)C(C)(C)C)#CCC |
| Title of publication | Experimental and Theoretical Investigations of Catalytic Alkyne Cross-Metathesis with Imidazolin-2-iminato Tungsten Alkylidyne Complexes |
| Authors of publication | Beer, Stephan; Brandhorst, Kai; Hrib, Cristian G.; Wu, Xian; Haberlag, Birte; Grunenberg, Jörg; Jones, Peter G.; Tamm, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 5 |
| Pages of publication | 1534 |
| a | 21.962 ± 0.002 Å |
| b | 11.9097 ± 0.0014 Å |
| c | 21.964 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5744.9 ± 1 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0536 |
| Weighted residual factors for all reflections included in the refinement | 0.0672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4068831.cif |
| 178578 | 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 4/06/88. |
4068831.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068831.cif |
| 40001 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068831 via cif-deposit CGI script. |
4068831.cif |
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Users of the data should acknowledge the original authors of the
structural data.