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Information card for entry 4036486
Preview
| Coordinates | 4036486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H25 N3 S |
|---|---|
| Calculated formula | C36 H25 N3 S |
| SMILES | S1C(=CC2=C(c3ccc(cc3)C=C(C#N)C#N)C3c4c(cccc4)C12c1c3cccc1)c1ccc(cc1)N(C)C |
| Title of publication | Red and Near-Infrared Photoluminescence of D-π-A-Type Compounds Based on a 1,4-Diaryl-1-thio-1,3-butadiene Conjugated System in a Dibenzobarrelene Skeleton. |
| Authors of publication | Ishii, Akihiko; Makishima, Yukihiro; Nakata, Norio |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 22 |
| Pages of publication | 11598 - 11604 |
| a | 17.2464 ± 0.0012 Å |
| b | 11.4732 ± 0.0008 Å |
| c | 14.313 ± 0.001 Å |
| α | 90° |
| β | 108.764 ± 0.001° |
| γ | 90° |
| Cell volume | 2681.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036486.cif |
| 276320 | 2022-06-28 | cif/4/03/64/ Removed the '_chemical_name_systematic' data item that had an incorrect value in entries 4036483-4036489. |
4036486.cif |
| 234760 | 2019-11-23 | cif/ Adding structures of 4036486 via cif-deposit CGI script. |
4036486.cif |
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Users of the data should acknowledge the original authors of the
structural data.