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Information card for entry 4103753
Preview
| Coordinates | 4103753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H36 Fe N2 |
|---|---|
| Calculated formula | C16 H36 Fe N2 |
| SMILES | [Fe](N(C(C)(C)C)C(C)(C)C)N(C(C)(C)C)C(C)(C)C |
| Title of publication | Consequences of a Linear Two-Coordinate Geometry for the Orbital Magnetism and Jahn-Teller Distortion Behavior of the High Spin Iron(II) Complex Fe[N(t-Bu)2]2 |
| Authors of publication | William M. Reiff; Charles E. Schulz; Myung-Hwan Whangbo; Jung In Seo; Yoon Sup Lee; Gregory R. Potratz; Charles W. Spicer; Gregory S. Girolami |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 404 - 405 |
| a | 7.7544 ± 0.0011 Å |
| b | 11.0912 ± 0.0015 Å |
| c | 22.122 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1902.6 ± 0.5 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103753.cif |
| 178783 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37. |
4103753.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 {}' |
4103753.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103753.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103753.cif |
| 28222 | 2011-10-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4103753 via cif-deposit CGI script. |
4103753.cif |
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Users of the data should acknowledge the original authors of the
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