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Information card for entry 7110366
Preview
| Coordinates | 7110366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H32 Fe N12 Na O3 |
|---|---|
| Calculated formula | C30 H32 Fe N12 Na O3 |
| SMILES | c12cccc3c4n([Fe]56([n]23)([n]2c(cccc2c2n6ccn2)c2n5ccn2)n2c1ncc2)ccn4.c12cccc3c4n([Fe]56([n]23)([n]2c(cccc2c2n6ccn2)c2n5ccn2)n2c1ncc2)ccn4.[Na]([O]1CCCC1)([O]1CCCC1)([N]#CC)([N]#CC)([N]#CC)[N]#CC.[Na]([OH2])([OH2])([OH2])[OH2] |
| Title of publication | Modulation of iron reduction potential by deprotonation at a remote site |
| Authors of publication | Carina, Riccardo F.; Verzegnassi, Ludovica; Williams, Alan F.; Bernardinelli, Gérald |
| Journal of publication | Chemical Communications |
| Year of publication | 1998 |
| Journal issue | 24 |
| Pages of publication | 2681 |
| a | 13.3185 ± 0.0005 Å |
| b | 13.3185 ± 0.0005 Å |
| c | 19.455 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3451 ± 0.3 Å3 |
| Cell temperature | 200 K |
| Number of distinct elements | 6 |
| Space group number | 114 |
| Hermann-Mauguin space group symbol | P -4 21 c |
| Hall space group symbol | P -4 2n |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for all reflections included in the refinement | 0.046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.615 |
| Diffraction radiation wavelength | 1.54183 Å |
| Diffraction radiation type | X-raytubeCuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7110366.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7110366.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 {}' |
7110366.cif |
| 95012 | 2014-01-28 | cif/ Adding structures of 7110366 via cif-deposit CGI script. |
7110366.cif |
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Users of the data should acknowledge the original authors of the
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