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Information card for entry 4307134
Preview
| Coordinates | 4307134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C63 H126 Fe7 N3 O33 |
|---|---|
| Calculated formula | C63 H126 Fe7 N3 O33 |
| SMILES | C1C[O]2[Fe]3456[O]7[Fe]89%102[N]1(CC[O]8[Fe]12([O]5[Fe]85([N](CC[O]38)(CC[O]5[Fe]35([O]4[Fe]48([N](CC[O]64)(CC[O]8[Fe]7([O]=C(O9)C(C)(C)C)(OC(=[O]%10)C(C)(C)C)(OC(=O)C(C)(C)C)[OH2])CCO)([O]=C(C(C)(C)C)O3)OC(=[O]5)C(C)(C)C)(OC(=O)C(C)(C)C)[OH2])CCO)([O]=C(C(C)(C)C)O1)OC(=[O]2)C(C)(C)C)(OC(=O)C(C)(C)C)[OH2])CCO |
| Title of publication | Odd-Numbered FeIII Complexes: Synthesis, Molecular Structure, Reactivity, and Magnetic Properties |
| Authors of publication | Ayuk M. Ako; Oliver Waldmann; Valeriu Mereacre; Frederik Klöwer; Ian J. Hewitt; Christopher E. Anson; Hans U. Güdel; Annie K. Powell |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 756 - 766 |
| a | 15.5804 ± 0.0008 Å |
| b | 15.5804 ± 0.0008 Å |
| c | 20.8694 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4387.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 159 |
| Hermann-Mauguin space group symbol | P 3 1 c |
| Hall space group symbol | P 3 -2c |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4307134.cif |
| 179109 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/71. |
4307134.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4307134.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4307134.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4307134.cif |
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