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Information card for entry 7209839
Preview
| Coordinates | 7209839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | FvFe |
|---|---|
| Chemical name | vollhardt10 |
| Formula | C14 H8 Fe2 O4 |
| Calculated formula | C14 H8 Fe2 O4 |
| SMILES | [c]123[cH]4[cH]5[cH]6[cH]1[Fe]3456(C#[O])(C#[O])[Fe]1345([c]62[cH]1[cH]3[cH]4[cH]56)(C#[O])C#[O] |
| Title of publication | Switching from Ru to Fe: picosecond IR spectroscopic investigation of the potential of the (fulvalene)tetracarbonyldiiron frame for molecular solar-thermal storage. |
| Authors of publication | Hou, Zongrui; Nguyen, Son C; Lomont, Justin P; Harris, Charles B; Vinokurov, Nikolai; Vollhardt, K Peter C |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 20 |
| Pages of publication | 7466 - 7469 |
| a | 12.6185 ± 0.0016 Å |
| b | 6.6178 ± 0.0008 Å |
| c | 15.435 ± 0.0019 Å |
| α | 90° |
| β | 111.15 ± 0.007° |
| γ | 90° |
| Cell volume | 1202.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0875 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0648 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204147 (current) | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
7209839.cif |
| 180429 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/98. |
7209839.cif |
| 109990 | 2014-04-18 | cif/ Updating files of 7209839 Original log message: Adding full bibliography for 7209839.cif. |
7209839.cif |
| 86110 | 2013-05-09 | cif/ Adding structures of 7209839 via cif-deposit CGI script. |
7209839.cif |
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Users of the data should acknowledge the original authors of the
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