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Information card for entry 4000699
Preview
| Coordinates | 4000699.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H14 Br N5 S2 |
|---|---|
| Calculated formula | C7 H14 Br N5 S2 |
| SMILES | c1ccc[nH+]c1.NC(=S)N.NC(=S)N.[Br-] |
| Title of publication | Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR |
| Authors of publication | Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman |
| Journal of publication | Chemistry of Material |
| Year of publication | 2000 |
| Journal volume | 12 |
| Pages of publication | 3561 - 3569 |
| a | 14.431 ± 0.002 Å |
| b | 10.984 ± 0.002 Å |
| c | 8.291 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1314.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P 21 c n |
| Hall space group symbol | P -2n 2a |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.05 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.