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Information card for entry 2021052
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| Coordinates | 2021052.cif |
|---|---|
| Structure factors | 2021052.hkl |
| Original IUCr paper | HTML |
| Chemical name | Pyridine‒thiourea (1/1) |
|---|---|
| Formula | C6 H9 N3 S |
| Calculated formula | C6 H9 N3 S |
| SMILES | S=C(N)N.n1ccccc1 |
| Title of publication | Pyridine 1:1 adducts of urea (Z′ = 1) and thiourea (Z′ = 8) |
| Authors of publication | Strey, Mark; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| a | 22.115 ± 0.001 Å |
| b | 8.4863 ± 0.0004 Å |
| c | 34.1306 ± 0.0017 Å |
| α | 90° |
| β | 95.778 ± 0.004° |
| γ | 90° |
| Cell volume | 6372.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0778 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206838 (current) | 2018-03-08 | cif/ hkl/ Adding structures of 2021051, 2021052 via cif-deposit CGI script. |
2021052.cif 2021052.hkl |
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Users of the data should acknowledge the original authors of the
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