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Information card for entry 7118328
Preview
| Coordinates | 7118328.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H10 N2 O4 S |
|---|---|
| Calculated formula | C12 H10 N2 O4 S |
| SMILES | S1(=O)(=O)NC(=O)c2c1cccc2.O=n1ccccc1 |
| Title of publication | Very strong (-)N-X(+)(-)O-N(+) halogen bonds. |
| Authors of publication | Puttreddy, Rakesh; Jurček, Ondřej; Bhowmik, Sandip; Mäkelä, Toni; Rissanen, Kari |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 11 |
| Pages of publication | 2338 - 2341 |
| a | 6.8571 ± 0.0004 Å |
| b | 8.4482 ± 0.0005 Å |
| c | 11.3117 ± 0.0006 Å |
| α | 98.755 ± 0.005° |
| β | 106.766 ± 0.005° |
| γ | 93.582 ± 0.005° |
| Cell volume | 616.19 ± 0.06 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118328.cif |
| 175886 | 2016-02-04 | cif/ Updating files of 7118322, 7118323, 7118324, 7118325, 7118326, 7118327, 7118328, 7118329 Original log message: Adding full bibliography for 7118322--7118329.cif. |
7118328.cif |
| 173524 | 2016-01-06 | cif/ Adding structures of 7118322, 7118323, 7118324, 7118325, 7118326, 7118327, 7118328, 7118329 via cif-deposit CGI script. |
7118328.cif |
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