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Information card for entry 2239872
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| Coordinates | 2239872.cif |
|---|---|
| Structure factors | 2239872.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Tris[μ-(η^5^:η^5^)-1,1'-bicyclopentadienyl]triiron(II) |
|---|---|
| Formula | C30 H24 Fe3 |
| Calculated formula | C30 H24 Fe3 |
| SMILES | [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]32[cH]1[cH]7[cH]8[cH]93 |
| Title of publication | Crystal structure of cyclic tris(ferrocene-1,1'-diyl) |
| Authors of publication | Shekurov, Ruslan; Miluykov, Vasili; Kataeva, Olga; Tufatullin, Artem; Sinyashin, Oleg |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | m318 - m319 |
| a | 9.9006 ± 0.0016 Å |
| b | 10.5544 ± 0.0017 Å |
| c | 12.448 ± 0.003 Å |
| α | 109.197 ± 0.005° |
| β | 100.205 ± 0.005° |
| γ | 108.94 ± 0.003° |
| Cell volume | 1101.7 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.0761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.311 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239872.cif 2239872.hkl |
| 181317 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/98. |
2239872.cif 2239872.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239872.cif 2239872.hkl |
| 121854 | 2014-08-10 | cif/ hkl/ Adding structures of 2239872 via cif-deposit CGI script. |
2239872.cif 2239872.hkl |
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Users of the data should acknowledge the original authors of the
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