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Information card for entry 1567011
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| Coordinates | 1567011.cif |
|---|---|
| Structure factors | 1567011.hkl |
| Original IUCr paper | HTML |
| Common name | (Phenyliodosyl)benzene tosylate dihydrate |
|---|---|
| Chemical name | Oxodiphenyl-λ^5^-iodanylium 4-methylbenzenesulfonate dihydrate |
| Formula | C19 H21 I O6 S |
| Calculated formula | C19 H21 I O6 S |
| SMILES | [I](=O)([OH2])([OH2])(OS(=O)(=O)c1ccc(cc1)C)(c1ccccc1)c1ccccc1 |
| Title of publication | (Phenyliodosyl)benzene tosylate dihydrate |
| Authors of publication | Smith, Timothy J.; Koser, Gerald; Chen, Yi; Zeller, Matthias; Iacino, Rocco; Selzer, Nichole |
| Journal of publication | IUCrData |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | x220522 |
| a | 6.1823 ± 0.0003 Å |
| b | 24.9509 ± 0.0011 Å |
| c | 12.7606 ± 0.0006 Å |
| α | 90° |
| β | 100.257 ± 0.002° |
| γ | 90° |
| Cell volume | 1936.92 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0218 |
| Residual factor for significantly intense reflections | 0.0183 |
| Weighted residual factors for significantly intense reflections | 0.0411 |
| Weighted residual factors for all reflections included in the refinement | 0.0424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275597 (current) | 2022-05-21 | cif/ hkl/ Adding structures of 1567011 via cif-deposit CGI script. |
1567011.cif 1567011.hkl |
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Users of the data should acknowledge the original authors of the
structural data.