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Information card for entry 4064092
Preview
| Coordinates | 4064092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H17 Br Fe |
|---|---|
| Calculated formula | C22 H17 Br Fe |
| SMILES | BrC1=Cc2ccc3C=C([c]45[cH]6[Fe]789%10%11%124([cH]4[cH]7[cH]8[cH]9[cH]%104)[cH]5[cH]%11[cH]6%12)Cc3c2C1 |
| Title of publication | Single Two-Electron Transfers and Successive One-Electron Transfers in Biferrocenyl−Indacene Isomers§ |
| Authors of publication | Donoli, Alessandro; Bisello, Annalisa; Cardena, Roberta; Benetollo, Franco; Ceccon, Alberto; Santi, Saverio |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1116 |
| a | 7.863 ± 0.002 Å |
| b | 20.879 ± 0.003 Å |
| c | 11.042 ± 0.003 Å |
| α | 90° |
| β | 106.14 ± 0.03° |
| γ | 90° |
| Cell volume | 1741.3 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0802 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1347 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.245 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178502 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40. |
4064092.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064092.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064092.cif |
| 32779 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064092 via cif-deposit CGI script. |
4064092.cif |
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Users of the data should acknowledge the original authors of the
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