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Information card for entry 1551803
Preview
| Coordinates | 1551803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H4 N2 O S |
|---|---|
| Calculated formula | C3 H4 N2 O S |
| SMILES | S=C1NC(=O)CN1 |
| Title of publication | A New Polymorph of 2-Thiohydantoin |
| Authors of publication | OGAWA, Toshiakzu; OKUMURA, Hisako; HONDA, Mitsunori; SUDA, Mitsuhiro; FUJINAMI, Shuhei; KUWAE, Akio; HANAI, Kazuhiko; KUNIMOTO, Ko-Ki |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2009 |
| Journal volume | 25 |
| Pages of publication | 91 |
| a | 4.052 ± 0.0009 Å |
| b | 6.55 ± 0.001 Å |
| c | 9.17 ± 0.002 Å |
| α | 100.148 ± 0.004° |
| β | 100.814 ± 0.004° |
| γ | 96.831 ± 0.004° |
| Cell volume | 232.39 ± 0.08 Å3 |
| Cell temperature | 123.2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.1951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.544 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216416 (current) | 2019-06-20 | cif/ Adding structures of 1551803 via cif-deposit CGI script. |
1551803.cif |
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Users of the data should acknowledge the original authors of the
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