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Information card for entry 4068472
Preview
| Coordinates | 4068472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H4 F5 P S2 |
|---|---|
| Calculated formula | C14 H4 F5 P S2 |
| SMILES | p1(c2c(scc2)c2sccc12)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Highly Fluorinated Dithieno[3,2-b:2′,3′-d]phospholes with Stabilized LUMO Levels |
| Authors of publication | Ren, Yi; Dienes, Yvonne; Hettel, Sonja; Parvez, Masood; Hoge, Berthold; Baumgartner, Thomas |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 3 |
| Pages of publication | 734 |
| a | 11.0038 ± 0.0011 Å |
| b | 14.7512 ± 0.0016 Å |
| c | 15.7784 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2561.1 ± 0.5 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4068472.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4068472.cif |
| 178574 | 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 4/06/84. |
4068472.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068472.cif |
| 39780 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068472 via cif-deposit CGI script. |
4068472.cif |
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Users of the data should acknowledge the original authors of the
structural data.