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Information card for entry 7232677
Preview
| Coordinates | 7232677.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 | 9.1924 ± 0.0004 Å |
| b | 18.5092 ± 0.0008 Å |
| c | 29.8277 ± 0.0012 Å |
| α | 98.893 ± 0.002° |
| β | 94.559 ± 0.002° |
| γ | 90.651 ± 0.002° |
| Cell volume | 4996.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0997 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7232677.cif |
| 223603 | 2019-11-07 | cif/ Updating files of 7232673, 7232674, 7232675, 7232676, 7232677 Original log message: Adding full bibliography for 7232673--7232677.cif. |
7232677.cif |
| 214835 | 2019-04-30 | cif/ Adding structures of 7232673, 7232674, 7232675, 7232676, 7232677 via cif-deposit CGI script. |
7232677.cif |
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Users of the data should acknowledge the original authors of the
structural data.