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Information card for entry 4338202
Preview
| Coordinates | 4338202.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H59 Fe N7 O2 |
|---|---|
| Calculated formula | C40 H59 Fe N7 O2 |
| SMILES | [Fe]123(O)[N](Cc4n1c(cc4)/C=N/C1CCCCC1)(Cc1[n]2c(cc1)=CNC1CCCCC1)Cc1[n]3c(cc1)=CNC1CCCCC1.O1CCCC1 |
| Title of publication | Isolation of Iron(II) Aqua and Hydroxyl Complexes Featuring a Tripodal H-bond Donor and Acceptor Ligand. |
| Authors of publication | Matson, Ellen M.; Bertke, Jeffrey A.; Fout, Alison R. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 9 |
| Pages of publication | 4450 - 4458 |
| a | 9.764 ± 0.003 Å |
| b | 9.222 ± 0.003 Å |
| c | 42.281 ± 0.012 Å |
| α | 90° |
| β | 90.254 ± 0.007° |
| γ | 90° |
| Cell volume | 3807 ± 2 Å3 |
| Cell temperature | 172 ± 2 K |
| Ambient diffraction temperature | 172 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338202.cif |
| 179485 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/82. |
4338202.cif |
| 115758 | 2014-06-05 | cif/ Updating files of 4338199, 4338200, 4338201, 4338202 Original log message: Adding full bibliography for 4338199--4338202.cif. |
4338202.cif |
| 111619 | 2014-04-25 | cif/ Adding structures of 4338199, 4338200, 4338201, 4338202 via cif-deposit CGI script. |
4338202.cif |
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