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Information card for entry 2312786
Preview
| Coordinates | 2312786.cif |
|---|---|
| Structure factors | 2312786.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Iodobenzylaminium di(methanesulfonyl)amidate–18-crown-6 (1/1) |
|---|---|
| Chemical name | 4-Iodobenzylaminium [(methanesulfonylazanidyl)sulfonyl]methane–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1) |
| Formula | C21 H39 I N2 O10 S2 |
| Calculated formula | C21 H39 I N2 O10 S2 |
| Title of publication | Halogen-substituted benzylamine crown ether inclusion complexes. |
| Authors of publication | Wang, Yan Juan; Zhang, Yao; Tang, Yuan Yuan; Chen, Xiao Gang |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 4 |
| a | 12.36861 ± 0.0001 Å |
| b | 18.69927 ± 0.00011 Å |
| c | 13.27057 ± 0.0001 Å |
| α | 90° |
| β | 111.316 ± 0.0009° |
| γ | 90° |
| Cell volume | 2859.31 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0295 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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 |
|---|---|---|---|
| 298435 (current) | 2025-03-14 | cif/ hkl/ Adding structures of 2312783, 2312784, 2312785, 2312786 via cif-deposit CGI script. |
2312786.cif 2312786.hkl |
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Users of the data should acknowledge the original authors of the
structural data.