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Information card for entry 4341320
Preview
| Coordinates | 4341320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H30 Fe Mo O5 P2 S2 |
|---|---|
| Calculated formula | C34 H30 Fe Mo O5 P2 S2 |
| SMILES | C(#[O])[Fe]1234(C(=O)[Mo]54(C#[O])(C#[O])(C#[O])[S]2CCC[S]35)[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | A New FeMo Complex as a Model of Heterobimetallic Assemblies in Natural Systems: Mössbauer and Density Functional Theory Investigations. |
| Authors of publication | Bouchard, Solène; Clémancey, Martin; Blondin, Geneviève; Bruschi, Maurizio; Charreteur, Kévin; De Gioia, Luca; Le Roy, Christine; Pétillon, François Y; Schollhammer, Philippe; Talarmin, Jean |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 21 |
| Pages of publication | 11345 - 11347 |
| a | 33.0772 ± 0.0019 Å |
| b | 11.2742 ± 0.0005 Å |
| c | 19.3467 ± 0.0013 Å |
| α | 90° |
| β | 114.095 ± 0.007° |
| γ | 90° |
| Cell volume | 6586.1 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1551 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4341320.cif |
| 126968 | 2014-11-12 | cif/ Updating files of 4341320 Original log message: Adding full bibliography for 4341320.cif. |
4341320.cif |
| 125589 | 2014-10-21 | cif/ Adding structures of 4341320 via cif-deposit CGI script. |
4341320.cif |
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