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Information card for entry 7123168
Preview
| Coordinates | 7123168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H28 I4 N2 O4 S2 |
|---|---|
| Calculated formula | C28 H28 I4 N2 O4 S2 |
| Title of publication | Diiodomethyl-sulfonyl moiety: An unexplored halogen bond-donor motif |
| Authors of publication | Dichiarante, Valentina; Kaiho, Tatsuo; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Ursini, Maurizio |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 16.4024 ± 0.0009 Å |
| b | 5.6825 ± 0.0004 Å |
| c | 19.6574 ± 0.0011 Å |
| α | 90° |
| β | 113.993 ± 0.002° |
| γ | 90° |
| Cell volume | 1673.89 ± 0.18 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0637 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7123168.cif |
| 214231 | 2019-03-21 | cif/ Adding structures of 7123165, 7123166, 7123167, 7123168 via cif-deposit CGI script. |
7123168.cif |
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Users of the data should acknowledge the original authors of the
structural data.