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Information card for entry 4311432
Preview
| Coordinates | 4311432.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H38 Cl2 Fe3 N3 O12 |
|---|---|
| Calculated formula | C34 H38 Cl2 Fe3 N3 O12 |
| SMILES | c12ccccc1C=[N]1CC[O]3[Fe]451(O2)[O]1CC[N]2=Cc6c(cccc6)O[Fe]612([O]1CC[N]2=Cc7c(cccc7)O[Fe]312([O]=C(C)O6)OC(C)=[O]5)[O]=C(C)O4.C(Cl)Cl |
| Title of publication | Synthesis and Characterization of a New Family of Bi-, Tri-, Tetra-, and Pentanuclear Ferric Complexes |
| Authors of publication | Colette Boskovic; Andreas Sieber; Grégory Chaboussant; Hans U. Güdel; Jürgen Ensling; Wolfgang Wernsdorfer; Antonia Neels; Gael Labat; Helen Stoeckli-Evans; Stefan Janssen |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 5053 - 5068 |
| a | 17.9897 ± 0.0008 Å |
| b | 13.8773 ± 0.0006 Å |
| c | 31.0893 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7761.4 ± 0.7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0782 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.654 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4311432.cif |
| 288183 | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4311432.cif |
| 179153 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/14. |
4311432.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 {}' |
4311432.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311432.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311432.cif |
| 2931 | 2010-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4311432 via cif-deposit CGI script. |
4311432.cif |
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