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Information card for entry 2105481
Preview
| Coordinates | 2105481.cif |
|---|---|
| Structure factors | 2105481.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C6 H15 N3 O S |
|---|---|
| Calculated formula | C6 H15 N3 O S |
| SMILES | C1CNCCO1.CNC(=S)N |
| Title of publication | Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns |
| Authors of publication | Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 405 - 413 |
| a | 6.56953 ± 0.00019 Å |
| b | 8.7346 ± 0.0003 Å |
| c | 16.2322 ± 0.0005 Å |
| α | 90° |
| β | 96.964 ± 0.003° |
| γ | 90° |
| Cell volume | 924.57 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0288 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0624 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105481.cif 2105481.hkl |
| 180913 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/54. |
2105481.cif 2105481.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105481.cif 2105481.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2105481.cif 2105481.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2105481.cif 2105481.hkl |
| 88194 | 2013-09-04 | cif/ Adding structures of 2105479, 2105480, 2105481, 2105482, 2105483, 2105484 via cif-deposit CGI script. |
2105481.cif |
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Users of the data should acknowledge the original authors of the
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