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Information card for entry 7250221
Preview
| Coordinates | 7250221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H12 O S |
|---|---|
| Calculated formula | C19 H12 O S |
| Title of publication | Tuning carbonyl interactions in dibenzochalcogenophenes |
| Authors of publication | Höfmann, Lea; Wölper, Christoph; Huber, Alexander; Siera, Hannah; Daniliuc, Constantin G.; Haberhauer, Gebhard; Voskuhl, Jens |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| Journal volume | 27 |
| Journal issue | 18 |
| Pages of publication | 2902 - 2909 |
| a | 3.9473 ± 0.0002 Å |
| b | 29.7393 ± 0.0016 Å |
| c | 11.4521 ± 0.0006 Å |
| α | 90° |
| β | 91.572 ± 0.003° |
| γ | 90° |
| Cell volume | 1343.86 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300732 (current) | 2025-07-06 | cif/ Updating files of 7250216, 7250217, 7250218, 7250219, 7250220, 7250221, 7250222, 7250223, 7250224 Original log message: Adding full bibliography for 7250216--7250224.cif. |
7250221.cif |
| 298708 | 2025-04-04 | cif/ Adding structures of 7250216, 7250217, 7250218, 7250219, 7250220, 7250221, 7250222, 7250223, 7250224 via cif-deposit CGI script. |
7250221.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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Users of the data should acknowledge the original authors of the
structural data.