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Information card for entry 7051967
Preview
| Coordinates | 7051967.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H7 Br O2 S2 |
|---|---|
| Calculated formula | C10 H7 Br O2 S2 |
| SMILES | c1cc(c(c2c3c(cs2)OCCO3)s1)Br |
| Title of publication | Evidence for the contribution of sulfur‒bromine intramolecular interactions to the self-rigidification of thiophene-based π-conjugated systems |
| Authors of publication | Hergué, Noémie; Leriche, Philippe; Blanchard, Philippe; Allain, Magali; Gallego-Planas, Nuria; Frère, Pierre; Roncali, Jean |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 6 |
| Pages of publication | 932 |
| a | 4.1115 ± 0.0004 Å |
| b | 14.688 ± 0.001 Å |
| c | 17.247 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1041.54 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7051967.cif |
| 180073 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19. |
7051967.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051967.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051967.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7051967.cif |
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