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Information card for entry 1543211
Preview
| Coordinates | 1543211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H36 N2 S4 |
|---|---|
| Calculated formula | C36 H36 N2 S4 |
| Title of publication | To bend or not to bend – are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity? |
| Authors of publication | Conboy, Gary; Spencer, Howard J.; Angioni, Enrico; Kanibolotsky, Alexander L.; Findlay, Neil J.; Coles, Simon J.; Wilson, Claire; Pitak, Mateusz B.; Risko, Chad; Coropceanu, Veaceslav; Brédas, Jean-Luc; Skabara, Peter J. |
| Journal of publication | Mater. Horiz. |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 333 |
| a | 15.2375 ± 0.001 Å |
| b | 7.3024 ± 0.0006 Å |
| c | 28.201 ± 0.003 Å |
| α | 90° |
| β | 99.461 ± 0.007° |
| γ | 90° |
| Cell volume | 3095.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0993 |
| Residual factor for significantly intense reflections | 0.0878 |
| Weighted residual factors for significantly intense reflections | 0.2478 |
| Weighted residual factors for all reflections included in the refinement | 0.2551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543211.cif |
| 185679 | 2016-08-07 | cif/ Updating files of 1543209, 1543210, 1543211, 1543212 Original log message: Adding full bibliography for 1543209--1543212.cif. |
1543211.cif |
| 182384 | 2016-04-28 | cif/ Adding structures of 1543209, 1543210, 1543211, 1543212 via cif-deposit CGI script. |
1543211.cif |
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Users of the data should acknowledge the original authors of the
structural data.