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Information card for entry 7028608
Preview
| Coordinates | 7028608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H44 Br4 Cu4 N4 S4 |
|---|---|
| Calculated formula | C40 H44 Br4 Cu4 N4 S4 |
| SMILES | C1(N(c2ccccc2S1)CCC)=[Cu]1[Br]2[Cu]([Br]1)([Br]1[Cu](=C3N(c4ccccc4S3)CCC)[Br][Cu]21=C1N(c2ccccc2S1)CCC)=C1N(c2ccccc2S1)CCC |
| Title of publication | Stoichiometric sensitivity and structural diversity in click-active copper(I) N,S-heterocyclic carbene complexes. |
| Authors of publication | Han, Xiaoyan; Weng, Zhiqiang; Young, David James; Jin, Guo-Xin; Hor, T. S. Andy |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 3 |
| Pages of publication | 1305 - 1312 |
| a | 9.5728 ± 0.0007 Å |
| b | 10.8961 ± 0.0008 Å |
| c | 11.535 ± 0.0008 Å |
| α | 75.943 ± 0.001° |
| β | 89.931 ± 0.001° |
| γ | 74.752 ± 0.001° |
| Cell volume | 1123.53 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179992 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/86. |
7028608.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 {}' |
7028608.cif |
| 105375 | 2014-03-12 | cif/ Adding structures of 7028607, 7028608, 7028609, 7028610, 7028611, 7028612, 7028613, 7028614, 7028615 via cif-deposit CGI script. |
7028608.cif |
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Users of the data should acknowledge the original authors of the
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