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Information card for entry 4086843
Preview
| Coordinates | 4086843.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H27 N O3 W |
|---|---|
| Calculated formula | C18 H27 N O3 W |
| SMILES | [W]12345(N=O)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)([CH2]=[CH]5C(C)(C)C(=O)C)C#[O] |
| Title of publication | Functionalization of Methane Initiated by Cp*W(NO)(CH2CMe3)(η3-CH2CHCMe2) |
| Authors of publication | Baillie, Rhett A.; Patrick, Brian O.; Legzdins, Peter; Rosenfeld, Devon C. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| a | 7.6755 ± 0.0011 Å |
| b | 9.6081 ± 0.0014 Å |
| c | 12.8443 ± 0.0018 Å |
| α | 88.56 ± 0.003° |
| β | 76.212 ± 0.002° |
| γ | 78.457 ± 0.002° |
| Cell volume | 901.1 ± 0.2 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0151 |
| Residual factor for significantly intense reflections | 0.0144 |
| Weighted residual factors for significantly intense reflections | 0.0344 |
| Weighted residual factors for all reflections included in the refinement | 0.0346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189670 (current) | 2017-01-01 | cif/ Adding structures of 4086840, 4086841, 4086842, 4086843, 4086844 via cif-deposit CGI script. |
4086843.cif |
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Users of the data should acknowledge the original authors of the
structural data.