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Information card for entry 2108095
Preview
| Coordinates | 2108095.cif |
|---|---|
| Structure factors | 2108095.hkl |
| Original IUCr paper | HTML |
| Formula | C5 H7 N3 O6 S |
|---|---|
| Calculated formula | C5 H7 N3 O6 S |
| SMILES | [nH+]1c(N)c(N(=O)=O)ccc1.S(=O)(=O)(O)[O-] |
| Title of publication | Temperature-induced reversible structural phase transition and X-ray diffuse scattering in 2-amino-3-nitropyridinium hydrogen sulfate |
| Authors of publication | Bednarchuk, Tamara J.; Kowalska, Dorota; Kinzhybalo, Vasyl; Wołcyrz, Marek |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 337 - 346 |
| a | 9.051 ± 0.003 Å |
| b | 10.968 ± 0.004 Å |
| c | 18.268 ± 0.005 Å |
| α | 90° |
| β | 104.35 ± 0.03° |
| γ | 90° |
| Cell volume | 1756.9 ± 1 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0229 |
| Residual factor for significantly intense reflections | 0.0217 |
| Weighted residual factors for significantly intense reflections | 0.0516 |
| Weighted residual factors for all reflections included in the refinement | 0.0521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199052 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108094, 2108095 via cif-deposit CGI script. |
2108095.cif 2108095.hkl |
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Users of the data should acknowledge the original authors of the
structural data.