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Information card for entry 4081560
Preview
| Coordinates | 4081560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H20 Fe N2 O5 |
|---|---|
| Calculated formula | C15 H20 Fe N2 O5 |
| SMILES | OC.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)NC(=O)OC)[c]1([cH]8[cH]7[cH]6[cH]51)NC(=O)OC |
| Title of publication | Large-Scale Preparation of 1,1′-Ferrocenedicarboxylic Acid, a Key Compound for the Synthesis of 1,1′-Disubstituted Ferrocene Derivatives |
| Authors of publication | Petrov, Alex R.; Jess, Kristof; Freytag, Matthias; Jones, Peter G.; Tamm, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 20 |
| Pages of publication | 5946 |
| a | 11.2801 ± 0.0008 Å |
| b | 13.1742 ± 0.0008 Å |
| c | 12.0254 ± 0.001 Å |
| α | 90° |
| β | 117.54 ± 0.01° |
| γ | 90° |
| Cell volume | 1584.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178704 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/15. |
4081560.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 {}' |
4081560.cif |
| 89757 | 2013-11-10 | cif/ Adding structures of 4081558, 4081559, 4081560 via cif-deposit CGI script. |
4081560.cif |
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Users of the data should acknowledge the original authors of the
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