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Information card for entry 7251061
Preview
| Coordinates | 7251061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H22 N4 O2 S |
|---|---|
| Calculated formula | C18 H22 N4 O2 S |
| Title of publication | Beyond hydrogen bonds: unveiling the structure-directing role of side-on X···π interactions in adamantane-thiourea crystals |
| Authors of publication | Al-Wahaibi, Lamya H.; Blacque, Olivier; Al-Mutairi, Aamal A; El-Emam, Ali A.; Gomila, Rosa Maria; Frontera, Antonio; Tiekink, Edward R. T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| a | 6.3418 ± 0.0001 Å |
| b | 11.5247 ± 0.0003 Å |
| c | 12.209 ± 0.0002 Å |
| α | 96.592 ± 0.002° |
| β | 97.243 ± 0.002° |
| γ | 104.197 ± 0.002° |
| Cell volume | 848.26 ± 0.03 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302955 (current) | 2025-10-18 | cif/ Adding structures of 7251058, 7251059, 7251060, 7251061 via cif-deposit CGI script. |
7251061.cif |
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Users of the data should acknowledge the original authors of the
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