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Information card for entry 8107006
Preview
| Coordinates | 8107006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10 N2 O2 S |
|---|---|
| Calculated formula | C11 H10 N2 O2 S |
| SMILES | S(=O)(=O)(Cc1ccncc1)c1ccncc1 |
| Title of publication | Crystal structure of 4-(pyridin-4-ylmethylsulfonyl)pyridine, C11H10N2O2S |
| Authors of publication | Liu, Rui-Heng; Qin, Zhao-Xian; Guo, Hui |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 789 - 790 |
| a | 12.0784 ± 0.0004 Å |
| b | 5.3304 ± 0.0002 Å |
| c | 8.937 ± 0.0003 Å |
| α | 90° |
| β | 108.263 ± 0.002° |
| γ | 90° |
| Cell volume | 546.4 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282237 (current) | 2023-04-04 | cif/ Adding structures of 8107006 via cif-deposit CGI script. |
8107006.cif |
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