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Information card for entry 4507187
Preview
| Coordinates | 4507187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | thiourea monohydrate |
|---|---|
| Formula | C H6 N2 O S |
| Calculated formula | C H6 N2 O S |
| SMILES | S=C(N)N.O |
| Title of publication | Pressure-Dependent Formation and Decomposition of Thiourea Hydrates |
| Authors of publication | Tomkowiak, Hanna; Olejniczak, Anna; Katrusiak, Andrzej |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 121 |
| a | 5.995 ± 0.002 Å |
| b | 8.996 ± 0.01 Å |
| c | 7.986 ± 0.004 Å |
| α | 90° |
| β | 98.63 ± 0.04° |
| γ | 90° |
| Cell volume | 425.8 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 600000 kPa |
| 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 | 0.0799 |
| Residual factor for significantly intense reflections | 0.0725 |
| Weighted residual factors for significantly intense reflections | 0.1432 |
| Weighted residual factors for all reflections included in the refinement | 0.1458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.478 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507187.cif |
| 179607 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71. |
4507187.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507187.cif |
| 73844 | 2013-02-21 | cif/ Adding structures of 4507187, 4507188 via cif-deposit CGI script. |
4507187.cif |
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Users of the data should acknowledge the original authors of the
structural data.