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Information card for entry 4507495
Preview
| Coordinates | 4507495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H24 N2 S2 |
|---|---|
| Calculated formula | C26 H24 N2 S2 |
| SMILES | S(c1ccc(Sc2ccc(cc2)/C=C/C2=CC(=C(C#N)\C#N)\CC(C2)(C)C)cc1)C |
| Title of publication | Unusual Twisting and Bending of Phenyltriene with Methylthiolated Biphenyl Sulfane Group in the Crystalline State |
| Authors of publication | Seo, Ji-Youn; Jazbinsek, Mojca; Choi, Eun-Young; Lee, Seung-Heon; Yun, Hoseop; Kim, Jong-Taek; Lee, Yoon Sup; Kwon, O-Pil |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 1014 |
| a | 5.6649 ± 0.0002 Å |
| b | 44.2183 ± 0.0015 Å |
| c | 9.2378 ± 0.0004 Å |
| α | 90° |
| β | 97.1237 ± 0.0012° |
| γ | 90° |
| Cell volume | 2296.13 ± 0.15 Å3 |
| Cell temperature | 290 ± 1 K |
| Ambient diffraction temperature | 290 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0781 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507495.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. |
4507495.cif |
| 179610 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74. |
4507495.cif |
| 85541 | 2013-05-07 | cif/ Adding structures of 4507495 via cif-deposit CGI script. |
4507495.cif |
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Users of the data should acknowledge the original authors of the
structural data.