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Information card for entry 4084096
Preview
| Coordinates | 4084096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H33 Cl3 Fe Ru |
|---|---|
| Calculated formula | C29 H33 Cl3 Fe Ru |
| SMILES | [Ru]123456789([c]%10(/C=C/[c]%11%12[Fe]%13%14%15%16%17%18%19([cH]%11[cH]%13[cH]%14[cH]%12%15)[cH]%11[cH]%16[cH]%17[cH]%18[cH]%19%11)[cH]1[cH]2[cH]3[cH]4[cH]5%10)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.[Cl-].ClCCl |
| Title of publication | Synthesis, Crystal Structures, and Electrochemical Behavior of Fe‒Ru Heterobimetallic Complexes with Bridged Metallocene Units |
| Authors of publication | Schulz, Jiří; Uhlík, Filip; Speck, J. Matthäus; Císařová, Ivana; Lang, Heinrich; Štěpnička, Petr |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 18 |
| Pages of publication | 5020 |
| a | 7.3581 ± 0.0002 Å |
| b | 9.2401 ± 0.0002 Å |
| c | 39.8452 ± 0.001 Å |
| α | 90° |
| β | 95.061 ± 0.001° |
| γ | 90° |
| Cell volume | 2698.5 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0667 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178729 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40. |
4084096.cif |
| 126004 | 2014-10-30 | cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds. |
4084096.cif |
| 120852 | 2014-07-29 | cif/ Adding structures of 4084095, 4084096, 4084097, 4084098, 4084099 via cif-deposit CGI script. |
4084096.cif |
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Users of the data should acknowledge the original authors of the
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