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Information card for entry 1553565
Preview
| Coordinates | 1553565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H52 N4 S4 |
|---|---|
| Calculated formula | C44 H52 N4 S4 |
| SMILES | C1(C2=C3SC(C=C3SC2=C2SC3=CC(SC3=C2C=1CCCCCCCCCCCC)=C(C#N)C#N)=C(C#N)C#N)CCCCCCCCCCCC |
| Title of publication | Synthesis of a quinoidal dithieno[2,3-d;2′,3′-d]benzo[2,1-b;3,4-b′]-dithiophene based open-shell singlet biradicaloid |
| Authors of publication | Xia, Debin; Keerthi, Ashok; An, Cunbin; Baumgarten, Martin |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 18 |
| a | 9.3265 ± 0.001 Å |
| b | 9.7095 ± 0.0009 Å |
| c | 23.593 ± 0.002 Å |
| α | 78.225 ± 0.008° |
| β | 84.998 ± 0.008° |
| γ | 75.52 ± 0.008° |
| Cell volume | 2023.6 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1924 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.2042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.802 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235142 (current) | 2019-11-23 | cif/ Adding structures of 1553565 via cif-deposit CGI script. |
1553565.cif |
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Users of the data should acknowledge the original authors of the
structural data.