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Information card for entry 4303042
Preview
| Coordinates | 4303042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Fe2(N-EtHPTB)(O2AsMe2)](BPh4)(OTf)(CH3CN) |
|---|---|
| Formula | C72 H78 As B F3 Fe2 N11 O6 S |
| Calculated formula | C72 H78 As B F3 Fe2 N11 O6 S |
| SMILES | [As]1(O[Fe]234[O]5[Fe]67(O1)[N](CC5C[N]2(Cc1[n]3c2ccccc2n1CC)Cc1[n]4c2ccccc2n1CC)(Cc1[n]6c2ccccc2n1CC)Cc1[n]7c2ccccc2n1CC)(C)C.S(=O)(=O)([O-])C(F)(F)F.N#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Characterization of Two Distinct Adducts in the Reaction of a Nonheme Diiron(II) Complex with O2 |
| Authors of publication | Jonathan R. Frisch; Van V. Vu; Marlène Martinho; Eckard Münck; Lawrence Que |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 8325 - 8336 |
| a | 16.1151 ± 0.0012 Å |
| b | 15.637 ± 0.0012 Å |
| c | 28.473 ± 0.002 Å |
| α | 90° |
| β | 103.49 ± 0.001° |
| γ | 90° |
| Cell volume | 6977 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 9 |
| 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| 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 |
|---|---|---|---|
| 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. |
4303042.cif |
| 179068 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/30. |
4303042.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4303042.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4303042.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4303042.cif |
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