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Information card for entry 4083200
Preview
| Coordinates | 4083200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H17 B F4 Mo N4 O2 S |
|---|---|
| Calculated formula | C20 H17 B F4 Mo N4 O2 S |
| SMILES | [Mo]12345([n]6c(sc7c6cccc7)N6C=5N(C=C6)C)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O].[B](F)(F)(F)[F-].N#CC |
| Title of publication | Cyclopentadienyl Molybdenum(II) N,C-Chelating Benzothiazole-Carbene Complexes: Synthesis, Structure, and Application in Cyclooctene Epoxidation Catalysis |
| Authors of publication | Wang, Zhe; Ng, Sin Wee Benny; Jiang, Lu; Leong, Wen Jin; Zhao, Jin; Hor, T. S. Andy |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 10 |
| Pages of publication | 2457 |
| a | 12.6206 ± 0.0007 Å |
| b | 8.8393 ± 0.0005 Å |
| c | 20.2483 ± 0.0011 Å |
| α | 90° |
| β | 107.97 ± 0.001° |
| γ | 90° |
| Cell volume | 2148.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178721 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/32. |
4083200.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4083200.cif |
| 115870 | 2014-06-05 | cif/ Updating files of 4083195, 4083196, 4083197, 4083198, 4083199, 4083200, 4083201, 4083202 Original log message: Adding full bibliography for 4083195--4083202.cif. |
4083200.cif |
| 113284 | 2014-05-10 | cif/ Adding structures of 4083195, 4083196, 4083197, 4083198, 4083199, 4083200, 4083201, 4083202 via cif-deposit CGI script. |
4083200.cif |
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Users of the data should acknowledge the original authors of the
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