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Information card for entry 7116022
Preview
| Coordinates | 7116022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Fe4-NO2(R) |
|---|---|
| Formula | C90 H72 Fe4 N12 O24 |
| Calculated formula | C90 H72 Fe4 N12 O24 |
| SMILES | c12ccc(cc1C=[N]1[C@H](c3ccccc3)C[O]3[Fe]45([O]6C[C@@H](c7ccccc7)[N]7=Cc8c(ccc(c8)N(=O)=O)O[Fe]8967[N](=Cc6c(ccc(c6)N(=O)=O)O8)[C@H](c6ccccc6)C[O]49)([O]4C[C@@H](c6ccccc6)[N]6=Cc7c(ccc(c7)N(=O)=O)O[Fe]7846[N](=Cc4c(ccc(c4)N(=O)=O)O7)[C@H](c4ccccc4)C[O]58)[O]4[Fe]513(O2)[N](=Cc1c(ccc(c1)N(=O)=O)O5)[C@H](c1ccccc1)C4)N(=O)=O |
| 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 | 29.7005 ± 0.0017 Å |
| b | 29.7005 ± 0.0017 Å |
| c | 13.7937 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 10537.5 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
7116022.cif |
| 128784 | 2014-12-16 | cif/ Adding structures of 7116022, 7116023 via cif-deposit CGI script. |
7116022.cif |
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