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Information card for entry 4081321
Preview
| Coordinates | 4081321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H18 Au Br3 N2 |
|---|---|
| Calculated formula | C13 H18 Au Br3 N2 |
| SMILES | C1(N(c2c(cccc2)N1C(C)C)C(C)C)=[Au](Br)(Br)Br |
| Title of publication | Detailed Structural, Spectroscopic, and Electrochemical Trends of Halido Mono- and Bis(NHC) Complexes of Au(I) and Au(III) |
| Authors of publication | Huynh, Han Vinh; Guo, Shuai; Wu, Wenqin |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 16 |
| Pages of publication | 4591 |
| a | 9.0114 ± 0.0003 Å |
| b | 9.0114 ± 0.0003 Å |
| c | 21.0622 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1710.36 ± 0.15 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0221 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.0494 |
| Weighted residual factors for all reflections included in the refinement | 0.0497 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178702 (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 4/08/13. |
4081321.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 {}' |
4081321.cif |
| 89199 | 2013-10-09 | cif/ Adding structures of 4081318, 4081319, 4081320, 4081321, 4081322, 4081323, 4081324 via cif-deposit CGI script. |
4081321.cif |
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