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Information card for entry 4070963
Preview
| Coordinates | 4070963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H64 Fe N6 |
|---|---|
| Calculated formula | C46 H64 Fe N6 |
| SMILES | [Fe]12([N](C)(C)CCN1/C(=N/c1c(cccc1C(C)C)C(C)C)c1ccccc1)[N](C)(C)CCN2C(=N\c1c(cccc1C(C)C)C(C)C)\c1ccccc1 |
| Title of publication | Neutral and Cationic Paramagnetic Amino-amidinate Iron(II) Complexes:19F NMR Evidence for Interactions with Weakly Coordinating Anions |
| Authors of publication | Sciarone, Timo J. J.; Nijhuis, Christian A.; Meetsma, Auke; Hessen, Bart |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 9 |
| Pages of publication | 2058 |
| a | 17.6967 ± 0.0008 Å |
| b | 18.5086 ± 0.0009 Å |
| c | 25.923 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8490.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4070963.cif |
| 178598 | 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 4/07/09. |
4070963.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070963.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070963.cif |
| 42914 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070963 via cif-deposit CGI script. |
4070963.cif |
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Users of the data should acknowledge the original authors of the
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