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Information card for entry 7232676
Preview
| Coordinates | 7232676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H44 N2 O2 S2 |
|---|---|
| Calculated formula | C36 H44 N2 O2 S2 |
| Title of publication | Structure–property relationships in aromatic thioethers featuring aggregation-induced emission: solid-state structures and theoretical analysis |
| Authors of publication | Saccone, Marco; Riebe, Steffen; Stelzer, Jacqueline; Wölper, Christoph; Daniliuc, Constantin G.; Voskuhl, Jens; Giese, Michael |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 19 |
| Pages of publication | 3097 |
| a | 5.335 ± 0.0009 Å |
| b | 9.684 ± 0.0012 Å |
| c | 16.482 ± 0.0018 Å |
| α | 73.861 ± 0.005° |
| β | 84.239 ± 0.007° |
| γ | 88.632 ± 0.009° |
| Cell volume | 813.83 ± 0.19 Å3 |
| Cell temperature | 80 ± 2 K |
| Ambient diffraction temperature | 80 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.5636 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232676.cif |
| 276356 | 2022-06-28 | cif/7/23/26/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entries 7232675-7232676. |
7232676.cif |
| 223603 | 2019-11-07 | cif/ Updating files of 7232673, 7232674, 7232675, 7232676, 7232677 Original log message: Adding full bibliography for 7232673--7232677.cif. |
7232676.cif |
| 214835 | 2019-04-30 | cif/ Adding structures of 7232673, 7232674, 7232675, 7232676, 7232677 via cif-deposit CGI script. |
7232676.cif |
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Users of the data should acknowledge the original authors of the
structural data.