Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064472
Preview
| Coordinates | 4064472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H24 Fe2 O4 |
|---|---|
| Calculated formula | C26 H24 Fe2 O4 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C(=C(\[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)C(=O)OC)C(=O)OC)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Electronic Communications in (Z)-Bis(ferrocenyl)ethylenes with Electron-Withdrawing Substituents |
| Authors of publication | Solntsev, Pavlo V.; Dudkin, Semen V.; Sabin, Jared R.; Nemykin, Victor N. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 11 |
| Pages of publication | 3037 |
| a | 8.9925 ± 0.0018 Å |
| b | 11.639 ± 0.002 Å |
| c | 11.748 ± 0.002 Å |
| α | 93.01 ± 0.03° |
| β | 102.02 ± 0.03° |
| γ | 112.7 ± 0.03° |
| Cell volume | 1097.4 ± 0.5 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for all reflections | 0.0925 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178538 (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 4/06/44. |
4064472.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064472.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064472.cif |
| 32919 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064472 via cif-deposit CGI script. |
4064472.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.