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Information card for entry 4113684
Preview
| Coordinates | 4113684.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H30 N4 O4 S4 |
|---|---|
| Calculated formula | C28 H30 N4 O4 S4 |
| Title of publication | Intermolecular Interactions in π-Stacked Conjugated Molecules. Synthesis, Structure, and Spectral Characterization of Alkyl Bithiazole Oligomers |
| Authors of publication | Amy B. Koren; M. David Curtis; Anthony H. Francis; Jeff W. Kampf |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 5040 - 5050 |
| a | 4.7177 ± 0.0001 Å |
| b | 16.9643 ± 0.0001 Å |
| c | 19.4494 ± 0.0001 Å |
| α | 71.1 ± 0.001° |
| β | 88.345 ± 0.001° |
| γ | 89.735 ± 0.001° |
| Cell volume | 1472.03 ± 0.03 Å3 |
| Cell temperature | 158 ± 2 K |
| Ambient diffraction temperature | 158 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| 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. |
4113684.cif |
| 178907 | 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 4/11/36. |
4113684.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113684.cif |
| 66954 | 2012-09-18 | cif/ Adding structures of 4113684 via cif-deposit CGI script. |
4113684.cif |
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Users of the data should acknowledge the original authors of the
structural data.