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Information card for entry 4076520
Preview
| Coordinates | 4076520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H83 Fe N O P2 |
|---|---|
| Calculated formula | C60 H83 Fe N O P2 |
| Title of publication | Redox Chemistry of Bis(phosphaethenyl)pyridine Iron Complexes |
| Authors of publication | Nakajima, Yumiko; Ozawa, Fumiyuki |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 2009 |
| a | 16.2808 ± 0.0002 Å |
| b | 17.5874 ± 0.0002 Å |
| c | 22.8589 ± 0.0004 Å |
| α | 96.1553 ± 0.0006° |
| β | 106.015 ± 0.0007° |
| γ | 114.773 ± 0.001° |
| Cell volume | 5523.06 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.098 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1552 |
| Weighted residual factors for all reflections included in the refinement | 0.1689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.652 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4076520.cif |
| 178654 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/65. |
4076520.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 {}' |
4076520.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076520.cif |
| 51990 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076519, 4076520, 4076521 via cif-deposit CGI script. |
4076520.cif |
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Users of the data should acknowledge the original authors of the
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