Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082816
Preview
| Coordinates | 4082816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H24 F12 Fe2 S |
|---|---|
| Calculated formula | C40 H24 F12 Fe2 S |
| SMILES | c1(ccc([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]9[cH]8[cH]7[cH]23)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)s1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Substituent Influence on Charge Transfer Interactions in α,α′-Diferrocenylthiophenes |
| Authors of publication | Speck, J. Matthäus; Korb, Marcus; Rüffer, Tobias; Hildebrandt, Alexander; Lang, Heinrich |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 18 |
| Pages of publication | 4813 |
| a | 11.3424 ± 0.0003 Å |
| b | 14.3516 ± 0.0004 Å |
| c | 20.473 ± 0.0004 Å |
| α | 90° |
| β | 96.798 ± 0.002° |
| γ | 90° |
| Cell volume | 3309.2 ± 0.14 Å3 |
| Cell temperature | 103.3 ± 0.2 K |
| Ambient diffraction temperature | 103.3 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178717 (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 4/08/28. |
4082816.cif |
| 126004 | 2014-10-30 | cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds. |
4082816.cif |
| 108669 | 2014-04-02 | cif/ Adding structures of 4082816, 4082817, 4082818, 4082819, 4082820, 4082821, 4082822, 4082823 via cif-deposit CGI script. |
4082816.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.