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Information card for entry 7241493
Preview
| Coordinates | 7241493.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H12 Br N7 O2 S6 |
|---|---|
| Calculated formula | C11 H12 Br N7 O2 S6 |
| SMILES | Brc1cn(=O)ccc1.S=C1NC(=S)NC(=S)N1.S=C1NC(=S)NC(=S)N1.O |
| Title of publication | The role of sulfur interactions in crystal architecture: experimental and quantum theoretical studies on hydrogen, halogen, and chalcogen bonds in trithiocyanuric acid–pyridine N-oxide co-crystals |
| Authors of publication | Wzgarda-Raj, Kinga; Palusiak, Marcin; Wojtulewski, Sławomir; Rybarczyk-Pirek, Agnieszka J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 2 |
| Pages of publication | 324 - 334 |
| a | 6.976 ± 0.0002 Å |
| b | 11.2345 ± 0.0002 Å |
| c | 26.3305 ± 0.0005 Å |
| α | 80.082 ± 0.002° |
| β | 85.993 ± 0.002° |
| γ | 80.258 ± 0.002° |
| Cell volume | 2001.65 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0286 |
| Residual factor for significantly intense reflections | 0.0236 |
| Weighted residual factors for significantly intense reflections | 0.0533 |
| Weighted residual factors for all reflections included in the refinement | 0.055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295862 (current) | 2024-11-09 | cif/7: Fixing Z values and formulae |
7241493.cif |
| 261623 | 2021-02-05 | cif/ Updating files of 7241492, 7241493, 7241494, 7241495 Original log message: Adding full bibliography for 7241492--7241495.cif. |
7241493.cif |
| 259296 | 2020-11-29 | cif/ Adding structures of 7241492, 7241493, 7241494, 7241495 via cif-deposit CGI script. |
7241493.cif |
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Users of the data should acknowledge the original authors of the
structural data.