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Information card for entry 1518547
Preview
| Coordinates | 1518547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H5 F3 Mo O3 |
|---|---|
| Calculated formula | C6 H5 F3 Mo O3 |
| SMILES | [Mo]12345(OO1)(=O)([cH]1[cH]2[cH]3[cH]4[cH]51)C(F)(F)F |
| Title of publication | Influence of structural and electronic properties of organomolybdenum(ii) complexes of the type [CpMo(CO)3R] and [CpMo(O2)(O)R] (R = Cl, CH3, CF3) on the catalytic olefin epoxidation |
| Authors of publication | Hauser, Simone A.; Reich, Robert M.; Mink, János; Pöthig, Alexander; Cokoja, Mirza; Kühn, Fritz E. |
| Journal of publication | Catal. Sci. Technol. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 2282 |
| a | 20.5911 ± 0.0003 Å |
| b | 6.9325 ± 0.0001 Å |
| c | 12.3919 ± 0.0002 Å |
| α | 90° |
| β | 117.372 ± 0.001° |
| γ | 90° |
| Cell volume | 1570.87 ± 0.04 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0247 |
| Residual factor for significantly intense reflections | 0.0194 |
| Weighted residual factors for significantly intense reflections | 0.0431 |
| Weighted residual factors for all reflections included in the refinement | 0.0448 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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 |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518547.cif |
| 134887 | 2015-04-05 | cif/ Updating files of 1518546, 1518547 Original log message: Adding full bibliography for 1518546--1518547.cif. |
1518547.cif |
| 129700 | 2015-01-17 | cif/ Adding structures of 1518546, 1518547 via cif-deposit CGI script. |
1518547.cif |
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Users of the data should acknowledge the original authors of the
structural data.