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Information card for entry 1505499
Preview
| Coordinates | 1505499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H10 S2 |
|---|---|
| Calculated formula | C18 H10 S2 |
| SMILES | c1cc2c(s1)c1cc3ccc4c(c3cc1cc2)scc4 |
| Title of publication | Synthesis and structures of novel luminescent bent acenedithiophenes. |
| Authors of publication | Pietrangelo, Agostino; MacLachlan, Mark J.; Wolf, Michael O.; Patrick, Brian O. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 18 |
| Pages of publication | 3571 - 3573 |
| a | 12.3347 ± 0.001 Å |
| b | 4.0116 ± 0.0003 Å |
| c | 13.6384 ± 0.0011 Å |
| α | 90° |
| β | 109.384 ± 0.003° |
| γ | 90° |
| Cell volume | 636.6 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0408 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505499.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505499.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505499.cif |
| 45673 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505499 via cif-deposit CGI script. |
1505499.cif |
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Users of the data should acknowledge the original authors of the
structural data.