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Information card for entry 4001319
Preview
| Coordinates | 4001319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(5-bromothioph-2-yl)-2-(2-(5-bromothiophen-2-yl)- 1,3-dioxolan-2-yl)ethyl)-1,3-dioxolane |
|---|---|
| Formula | C16 H16 Br2 O4 S2 |
| Calculated formula | C16 H16 Br2 O4 S2 |
| SMILES | Brc1ccc(s1)C1(CCC2(OCCO2)c2ccc(s2)Br)OCCO1 |
| Title of publication | Synthesis and Self-Organization of α,ω-Substituted Oligothiophenes with Long, Branched Alkyl Substituents |
| Authors of publication | Ellinger, Stefan; Ziener, Ulrich; Thewalt, Ulf; Landfester, Katharina; Möller, Martin |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2007 |
| Journal volume | 19 |
| Journal issue | 5 |
| Pages of publication | 1070 |
| a | 19.403 ± 0.003 Å |
| b | 5.8078 ± 0.0005 Å |
| c | 17.032 ± 0.002 Å |
| α | 90° |
| β | 113.424 ± 0.015° |
| γ | 90° |
| Cell volume | 1761.1 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0541 |
| Weighted residual factors for all reflections included in the refinement | 0.0579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001319.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001319.cif |
| 171450 | 2015-12-11 | cif/4/00/13/ (antanas@echidna.ibt.lt) Removing malformed _chemical_name_common data item that was embedded in _chemical_name_systematic tag value in entry 4001319. |
4001319.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001319.cif |
| 45178 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4001319 via cif-deposit CGI script. |
4001319.cif |
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