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Information card for entry 4086841
Preview
| Coordinates | 4086841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H35 N O2 W |
|---|---|
| Calculated formula | C21 H35 N O2 W |
| SMILES | [c]12([c]3([c]4([c]5([c]1(C)[W]162345(C[CH]1=[C]6(C)C)(C(=O)CC(C)(C)C)N=O)C)C)C)C |
| 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 | 11.3415 ± 0.0005 Å |
| b | 8.9764 ± 0.0004 Å |
| c | 11.523 ± 0.0005 Å |
| α | 90° |
| β | 115.552 ± 0.002° |
| γ | 90° |
| Cell volume | 1058.37 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0187 |
| Residual factor for significantly intense reflections | 0.0177 |
| Weighted residual factors for significantly intense reflections | 0.0439 |
| Weighted residual factors for all reflections included in the refinement | 0.0446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
4086841.cif |
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Users of the data should acknowledge the original authors of the
structural data.