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Information card for entry 2105480
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| Coordinates | 2105480.cif |
|---|---|
| Structure factors | 2105480.hkl |
| Original IUCr paper | HTML |
| Formula | C3 H8 N2 S |
|---|---|
| Calculated formula | C3 H8 N2 S |
| SMILES | CN(C(=S)N)C |
| 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 | 6.15884 ± 0.00015 Å |
| b | 11.5953 ± 0.0003 Å |
| c | 14.639 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1045.42 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0316 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.0625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180913 (current) | 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. |
2105480.cif 2105480.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. |
2105480.cif 2105480.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2105480.cif 2105480.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2105480.cif 2105480.hkl |
| 88194 | 2013-09-04 | cif/ Adding structures of 2105479, 2105480, 2105481, 2105482, 2105483, 2105484 via cif-deposit CGI script. |
2105480.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.