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Information card for entry 1557304
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| Coordinates | 1557304.cif |
|---|---|
| Structure factors | 1557304.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-[Methylenebis(sulfanediyl)]bis(pyridine 1-oxide) |
|---|---|
| Formula | C11 H10 N2 O2 S2 |
| Calculated formula | C11 H10 N2 O2 S2 |
| SMILES | S(c1n(=O)cccc1)CSc1n(=O)cccc1 |
| Title of publication | 2,2'-[Methylenebis(sulfanediyl)]bis(pyridine 1-oxide) |
| Authors of publication | Siegel, David J.; Howarth, Alexis N.; Traver, Joseph R.; Hillesheim, Patrick C.; Zeller, Matthias; Mirjafari, Arsalan |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | x200171 |
| a | 4.1658 ± 0.0002 Å |
| b | 10.4706 ± 0.0006 Å |
| c | 12.7624 ± 0.0007 Å |
| α | 90° |
| β | 95.958 ± 0.002° |
| γ | 90° |
| Cell volume | 553.67 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248072 (current) | 2020-02-12 | cif/ hkl/ Adding structures of 1557304 via cif-deposit CGI script. |
1557304.cif 1557304.hkl |
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Users of the data should acknowledge the original authors of the
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