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Information card for entry 2022272
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| Coordinates | 2022272.cif |
|---|---|
| Structure factors | 2022272.hkl |
| Original IUCr paper | HTML |
| Chemical name | Trichloridobis(diethyl ether)oxidomolybdenum(V) |
|---|---|
| Formula | C8 H20 Cl3 Mo O3 |
| Calculated formula | C8 H20 Cl3 Mo O3 |
| SMILES | [Mo](Cl)(Cl)(Cl)([O](CC)CC)([O](CC)CC)=O |
| Title of publication | Crystal structure and Hirshfeld surface analysis of the elusive trichlorobis(diethyl ether)oxomolybdenum(V) |
| Authors of publication | Shaw, Thomas E.; LeMagueres, Pierre; Sattelberger, Alfred P.; Jurca, Titel |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 947 - 951 |
| a | 8.6186 ± 0.0007 Å |
| b | 12.25 ± 0.001 Å |
| c | 13.5681 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1432.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259015 (current) | 2020-11-07 | cif/ hkl/ Adding structures of 2022272 via cif-deposit CGI script. |
2022272.cif 2022272.hkl |
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