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Information card for entry 4117816
Preview
| Coordinates | 4117816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C143 H139 Cl2 N23 O23 S6 Zn6 |
|---|---|
| Calculated formula | C143 H129 Cl2 N23 O23 S6 Zn6 |
| Title of publication | Bifunctional Compounds for Controlling Metal-Mediated Aggregation of the Aβ42 Peptide |
| Authors of publication | Anuj K. Sharma; Stephanie T. Pavlova; Jaekwang Kim; Darren Finkelstein; Nicholas J. Hawco; Nigam P. Rath; Jungsu Kim; Liviu M. Mirica |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 6625 - 6636 |
| a | 24.349 ± 0.0009 Å |
| b | 24.349 ± 0.0009 Å |
| c | 24.349 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 14435.9 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 205 |
| Hermann-Mauguin space group symbol | P a -3 |
| Hall space group symbol | -P 2ac 2ab 3 |
| Residual factor for all reflections | 0.1372 |
| Residual factor for significantly intense reflections | 0.0923 |
| Weighted residual factors for significantly intense reflections | 0.2494 |
| Weighted residual factors for all reflections included in the refinement | 0.302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178949 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78. |
4117816.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 {}' |
4117816.cif |
| 74942 | 2013-03-05 | cif/ Adding structures of 4117816 via cif-deposit CGI script. |
4117816.cif |
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Users of the data should acknowledge the original authors of the
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