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Information card for entry 8106854
Preview
| Coordinates | 8106854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H3 N O4 S |
|---|---|
| Calculated formula | C5 H3 N O4 S |
| SMILES | c1(C(=O)O)cc(cs1)N(=O)=O |
| Title of publication | Crystal structure of 4-nitro-thiophene-2-carboxylic acid, a structure with a Z′ = 4, C5H3NO4S |
| Authors of publication | Zhang, Tian; Jia, Yuan-Yuan; Sun, Xiao-Ling |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 1 |
| Pages of publication | 295 - 297 |
| a | 11.7169 ± 0.0018 Å |
| b | 8.2671 ± 0.0012 Å |
| c | 28.478 ± 0.004 Å |
| α | 90° |
| β | 93.396 ± 0.002° |
| γ | 90° |
| Cell volume | 2753.7 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281688 (current) | 2023-03-07 | cif/ Adding structures of 8106854 via cif-deposit CGI script. |
8106854.cif |
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Users of the data should acknowledge the original authors of the
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