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Information card for entry 7116023
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| Coordinates | 7116023.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Fe4L6-NO2-S |
|---|---|
| Chemical name | Fe4-NO2(S) |
| Formula | C90 H72 Fe4 N12 O24 |
| Calculated formula | C90 H72 Fe4 N12 O24 |
| SMILES | [Fe]123([O]4C[C@H](c5ccccc5)[N]5=Cc6c(ccc(c6)N(=O)=O)O[Fe]6745[N](=Cc4c(ccc(c4)N(=O)=O)O6)[C@@H](c4ccccc4)C[O]37)([O]3C[C@H](c4ccccc4)[N]4=Cc5c(ccc(c5)N(=O)=O)O[Fe]5634[N](=Cc3c(ccc(c3)N(=O)=O)O5)[C@@H](c3ccccc3)C[O]26)[O]2C[C@H](c3ccccc3)[N]3=Cc4c(ccc(c4)N(=O)=O)O[Fe]4523[N](=Cc2c(ccc(c2)N(=O)=O)O4)[C@@H](c2ccccc2)C[O]15 |
| Title of publication | The solvent effect in an axially symmetric FeIII4 single-molecule magnet |
| Authors of publication | Yuan-Yuan Zhu; Ting-Ting Yin; Shang-Da Jiang; Anne-Laure Barra; Wolfgang Wernsdorfer; Petr Neugebauer; Raphael Marx; Maria Dorfel; Bing-Wu Wang; Zong-Quan Wu; Joris van Slageren; Song Gao |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 15090 |
| a | 29.778 ± 0.004 Å |
| b | 29.778 ± 0.004 Å |
| c | 13.885 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 10663 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 155 |
| Hermann-Mauguin space group symbol | R 3 2 :H |
| Hall space group symbol | R 3 2" |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1735 |
| Weighted residual factors for all reflections included in the refinement | 0.1743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180274 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60. |
7116023.cif |
| 128784 | 2014-12-16 | cif/ Adding structures of 7116022, 7116023 via cif-deposit CGI script. |
7116023.cif |
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