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Information card for entry 7248634
Preview
| Coordinates | 7248634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H6 N2 O2 S |
|---|---|
| Calculated formula | C8 H6 N2 O2 S |
| SMILES | s1nc2cccc(c2n1)C(=O)OC |
| Title of publication | Hydrogen and chalcogen bonds in crystals of chalcogenadiazolecarboxylic acids – competition or cooperation? |
| Authors of publication | Alfuth, Jan; Czapik, Agnieszka; Zadykowicz, Beata; Olszewska, Teresa |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 22 |
| Pages of publication | 2918 - 2927 |
| a | 3.922 ± 0.0001 Å |
| b | 17.4283 ± 0.0004 Å |
| c | 11.878 ± 0.0003 Å |
| α | 90° |
| β | 91.753 ± 0.002° |
| γ | 90° |
| Cell volume | 811.53 ± 0.03 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292945 (current) | 2024-07-05 | cif/ Updating files of 7248632, 7248633, 7248634, 7248635, 7248636, 7248637, 7248638, 7248639, 7248640 Original log message: Adding full bibliography for 7248632--7248640.cif. |
7248634.cif |
| 291943 | 2024-05-18 | cif/ Adding structures of 7248632, 7248633, 7248634, 7248635, 7248636, 7248637, 7248638, 7248639, 7248640 via cif-deposit CGI script. |
7248634.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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Users of the data should acknowledge the original authors of the
structural data.