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Information card for entry 4312190
Preview
| Coordinates | 4312190.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C91 H90 Ag2 Cl8 Fe2 N8 O8 |
|---|---|
| Calculated formula | C88 Ag2 Cl2 Fe2 N8 O8 |
| SMILES | [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)c1cccc3c4ccc5c(C[C@H]6C[C@@H]5C6(C)C)[n]4[Ag]4([n]13)[n]1c([c]35[cH]6[cH]7[cH]8[cH]3[Fe]39%10%115678[c]5([cH]%11[cH]3[cH]9[cH]%105)c3cccc5c6ccc7c(C[C@H]8C[C@@H]7C8(C)C)[n]6[Ag]6([n]7c2cccc7c2ccc7c(C[C@H]8C[C@@H]7C8(C)C)[n]62)[n]35)cccc1c1ccc2c(C[C@H]3C[C@@H]2C3(C)C)[n]41.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Chiral Induction in Self-Assembled Helicates: CHIRAGEN Type Ligands with Ferrocene Bridging Units |
| Authors of publication | Boris Quinodoz; Gaël Labat; Helen Stoeckli-Evans; Alex von Zelewsky |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 7994 - 8004 |
| a | 17.718 ± 0.005 Å |
| b | 13.533 ± 0.002 Å |
| c | 21.447 ± 0.004 Å |
| α | 90° |
| β | 96.38 ± 0.02° |
| γ | 90° |
| Cell volume | 5110.7 ± 1.9 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.2998 |
| Residual factor for significantly intense reflections | 0.1155 |
| Weighted residual factors for significantly intense reflections | 0.1935 |
| Weighted residual factors for all reflections included in the refinement | 0.2545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.75 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 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. |
4312190.cif |
| 179160 | 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 4/31/21. |
4312190.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 {}' |
4312190.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312190.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312190.cif |
| 3695 | 2010-11-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4312190 via cif-deposit CGI script. |
4312190.cif |
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