Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4083197
Preview
| Coordinates | 4083197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H11 Ag Cl N3 S |
|---|---|
| Calculated formula | C13 H11 Ag Cl N3 S |
| SMILES | [Ag](Cl)=C1N(C=CN1c1sc2ccccc2n1)CC=C |
| 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 | 7.1756 ± 0.0007 Å |
| b | 9.6293 ± 0.0009 Å |
| c | 11.2883 ± 0.0011 Å |
| α | 91.786 ± 0.002° |
| β | 105.081 ± 0.002° |
| γ | 109.104 ± 0.002° |
| Cell volume | 705.83 ± 0.12 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178720 (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 4/08/31. |
4083197.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 {}' |
4083197.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. |
4083197.cif |
| 113284 | 2014-05-10 | cif/ Adding structures of 4083195, 4083196, 4083197, 4083198, 4083199, 4083200, 4083201, 4083202 via cif-deposit CGI script. |
4083197.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.