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Information card for entry 4114373
Preview
| Coordinates | 4114373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C24 H6 Br2 Cl6 S6 |
|---|---|
| Calculated formula | C24 H6 Br2 Cl6 S6 |
| SMILES | Brc1sc(Cl)cc1c1cc(Cl)sc1c1sc(Cl)cc1c1cc(Cl)sc1c1sc(Cl)cc1c1cc(Cl)sc1Br |
| Title of publication | Helical Sexithiophenes: An Experimental and Theoretical Study Implicating the Alternating 2,2':3,3' Regioisomer as a Reliable Helical Motif |
| Authors of publication | Michael J. Marsella; Kunsang Yoon; Adah Almutairi; Sheraz K. Butt; Fook S. Tham |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 13928 - 13929 |
| a | 10.88 ± 0.003 Å |
| b | 19.026 ± 0.005 Å |
| c | 15.552 ± 0.004 Å |
| α | 90° |
| β | 109.939 ± 0.006° |
| γ | 90° |
| Cell volume | 3026.3 ± 1.4 Å3 |
| Cell temperature | 218 ± 2 K |
| Ambient diffraction temperature | 218 ± 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 | 0.0749 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114373.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. |
4114373.cif |
| 178914 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43. |
4114373.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114373.cif |
| 67678 | 2012-10-02 | cif/ Adding structures of 4114373 via cif-deposit CGI script. |
4114373.cif |
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Users of the data should acknowledge the original authors of the
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