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Information card for entry 1559978
Preview
| Coordinates | 1559978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H36 N2 S2 |
|---|---|
| Calculated formula | C30 H36 N2 S2 |
| SMILES | s1c(ncc1c1ccc(cc1)CCCCCC)c1sc(cn1)c1ccc(cc1)CCCCCC |
| Title of publication | N-Oxide S–O chalcogen bonding in conjugated materials |
| Authors of publication | Sinclair, Geoffrey S.; Claridge, Robert C. M.; Kukor, Andrew J.; Hopkins, W. Scott; Schipper, Derek J. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 2304 - 2312 |
| a | 7.0096 ± 0.0004 Å |
| b | 11.6756 ± 0.0006 Å |
| c | 17.1032 ± 0.0009 Å |
| α | 96.573 ± 0.002° |
| β | 98.931 ± 0.002° |
| γ | 99.536 ± 0.002° |
| Cell volume | 1349.48 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1351 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.316 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559978.cif |
| 262543 | 2021-03-05 | cif/ Updating files of 1559978, 1559979 Original log message: Adding full bibliography for 1559978--1559979.cif. |
1559978.cif |
| 260840 | 2021-01-08 | cif/ Adding structures of 1559978, 1559979 via cif-deposit CGI script. |
1559978.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.