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Information card for entry 7232674
Preview
| Coordinates | 7232674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H44 N2 O4 |
|---|---|
| Calculated formula | C36 H44 N2 O4 |
| 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 | 13.8935 ± 0.0006 Å |
| b | 15.9032 ± 0.0007 Å |
| c | 15.2978 ± 0.0007 Å |
| α | 90° |
| β | 108.757 ± 0.002° |
| γ | 90° |
| Cell volume | 3200.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0894 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7232674.cif |
| 223603 | 2019-11-07 | cif/ Updating files of 7232673, 7232674, 7232675, 7232676, 7232677 Original log message: Adding full bibliography for 7232673--7232677.cif. |
7232674.cif |
| 214835 | 2019-04-30 | cif/ Adding structures of 7232673, 7232674, 7232675, 7232676, 7232677 via cif-deposit CGI script. |
7232674.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.