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Information card for entry 4339951
Preview
| Coordinates | 4339951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H45 F3 N7 Na O11 S |
|---|---|
| Calculated formula | C26 H45 F3 N7 Na O11 S |
| Title of publication | Bifunctional chelates optimized for molecular MRI. |
| Authors of publication | Wiener, Erik C.; Abadjian, Marie-Caline; Sengar, Raghvendra; Vander Elst, Luce; Van Niekerk, Christoffel; Grotjahn, Douglas B.; Leung, Po Yee; Schulte, Christie; Moore, Curtis E.; Rheingold, Arnold L. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 13 |
| Pages of publication | 6554 - 6568 |
| a | 19.499 ± 0.005 Å |
| b | 13.546 ± 0.003 Å |
| c | 28.385 ± 0.005 Å |
| α | 90° |
| β | 108.526 ± 0.015° |
| γ | 90° |
| Cell volume | 7109 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0986 |
| Weighted residual factors for significantly intense reflections | 0.2673 |
| Weighted residual factors for all reflections included in the refinement | 0.285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179502 (current) | 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 4/33/99. |
4339951.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 {}' |
4339951.cif |
| 121165 | 2014-08-05 | cif/ Updating files of 4339951, 4339952 Original log message: Adding full bibliography for 4339951--4339952.cif. |
4339951.cif |
| 117747 | 2014-06-17 | cif/ Adding structures of 4339951 via cif-deposit CGI script. |
4339951.cif |
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Users of the data should acknowledge the original authors of the
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