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Information card for entry 4330250
Preview
| Coordinates | 4330250.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H68 Cl3 Mn2 N13 O14 |
|---|---|
| Calculated formula | C62 H68 Cl3 Mn2 N13 O14 |
| Title of publication | A Magnetic Resonance Imaging Contrast Agent Capable of Detecting Hydrogen Peroxide |
| Authors of publication | Meng Yu; Ronald J. Beyers; John D. Gorden; Justin N. Cross; Christian R. Goldsmith |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 9153 - 9155 |
| a | 11.5037 ± 0.0005 Å |
| b | 14.5093 ± 0.0006 Å |
| c | 22.4086 ± 0.001 Å |
| α | 104.436 ± 0.003° |
| β | 95.795 ± 0.003° |
| γ | 108.249 ± 0.003° |
| Cell volume | 3374.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1346 |
| Residual factor for significantly intense reflections | 0.0864 |
| Weighted residual factors for significantly intense reflections | 0.2211 |
| Weighted residual factors for all reflections included in the refinement | 0.2434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4330250.cif |
| 179405 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/02. |
4330250.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 {}' |
4330250.cif |
| 79501 | 2013-04-05 | cif/ Adding structures of 4330250 via cif-deposit CGI script. |
4330250.cif |
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Users of the data should acknowledge the original authors of the
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