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Information card for entry 2312678
Preview
| Coordinates | 2312678.cif |
|---|---|
| Structure factors | 2312678.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3,5-Trifluoro-2,4,6-triiodobenzene–2-{[(naphthalen-2-yl)methyl]sulfanyl}pyridine 1-oxide (1/1) |
|---|---|
| Formula | C22 H13 F3 I3 N O S |
| Calculated formula | C22 H13 F3 I3 N O S |
| Title of publication | Cocrystals assembled from iodoperfluorobenzene and flexible NTPO via halogen and π-hole bonds. |
| Authors of publication | Wang, Hui; Wu, Wen Xin; Jin, Wei Jun |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 2 |
| Pages of publication | 36 - 42 |
| a | 7.0073 ± 0.0001 Å |
| b | 15.6551 ± 0.0003 Å |
| c | 20.8676 ± 0.0004 Å |
| α | 90° |
| β | 91.727 ± 0.002° |
| γ | 90° |
| Cell volume | 2288.14 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.039 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295688 (current) | 2024-10-31 | cif/ hkl/ Adding structures of 2312677, 2312678 via cif-deposit CGI script. |
2312678.cif 2312678.hkl |
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