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Information card for entry 2312555
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| Coordinates | 2312555.cif |
|---|---|
| Structure factors | 2312555.hkl |
| Original IUCr paper | HTML |
| Chemical name | Thiourea–pyrazine <i>N</i>-oxide (2/1) |
|---|---|
| Formula | C6 H12 N6 O S2 |
| Calculated formula | C6 H12 N6 O S2 |
| Title of publication | The pattern of bifurcated hydrogen bonds in thiourea cocrystals with diazine derivatives: experimental and quantum theoretical studies. |
| Authors of publication | Wzgarda-Raj, Kinga; Olszewski, Adrian; Palusiak, Marcin |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 8 |
| a | 9.5521 ± 0.0003 Å |
| b | 13.9524 ± 0.0004 Å |
| c | 9.9961 ± 0.0003 Å |
| α | 90° |
| β | 117.12 ± 0.004° |
| γ | 90° |
| Cell volume | 1185.75 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0703 |
| Weighted residual factors for significantly intense reflections | 0.2098 |
| Weighted residual factors for all reflections included in the refinement | 0.2172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293486 (current) | 2024-07-20 | cif/ hkl/ Adding structures of 2312555, 2312556 via cif-deposit CGI script. |
2312555.cif 2312555.hkl |
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Users of the data should acknowledge the original authors of the
structural data.