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Information card for entry 4068133
Preview
| Coordinates | 4068133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H27 N O W |
|---|---|
| Calculated formula | C20 H27 N O W |
| SMILES | [c]12([c]3([c]4([c]5([c]1(C)[W]162345(C[CH]1=[CH]6C)(c1ccccc1)N=O)C)C)C)C |
| Title of publication | Factors Influencing the Outcomes of Intermolecular C‒H Activations of Hydrocarbons Initiated by CpW(NO)(CH2CMe3)(η3-allyl) Complexes (Cp = η5-C5Me5(Cp*), η5-C5Me4H (Cp′)) |
| Authors of publication | Baillie, Rhett A.; Tran, Tommy; Lalonde, Kathryn M.; Tsang, Jenkins Y. K.; Thibault, Michelle E.; Patrick, Brian O.; Legzdins, Peter |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 3 |
| Pages of publication | 1055 |
| a | 8.4341 ± 0.0009 Å |
| b | 8.4965 ± 0.0009 Å |
| c | 14.4435 ± 0.0015 Å |
| α | 85.138 ± 0.005° |
| β | 88.498 ± 0.005° |
| γ | 61.891 ± 0.004° |
| Cell volume | 909.55 ± 0.17 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.226 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178571 (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 4/06/81. |
4068133.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068133.cif |
| 38090 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4068132, 4068133, 4068134, 4068135, 4068136 via cif-deposit CGI script. |
4068133.cif |
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Users of the data should acknowledge the original authors of the
structural data.