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Information card for entry 2238045
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| Coordinates | 2238045.cif |
|---|---|
| Structure factors | 2238045.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquatrimethyl[2-(4-methylpyrimidin-2-ylsulfanyl)acetato-κ<i>O</i>]tin(IV) |
|---|---|
| Formula | C10 H18 N2 O3 S Sn |
| Calculated formula | C10 H18 N2 O3 S Sn |
| SMILES | [Sn](OC(=O)CSc1nc(ccn1)C)([OH2])(C)(C)C |
| Title of publication | Aquatrimethyl[2-(4-methylpyrimidin-2-ylsulfanyl)acetato-κ<i>O</i>]tin(IV) |
| Authors of publication | Gao, Zhiqing; Zhang, Junhong; Hao, Xuyi; Wang, Daqi; Zhang, Tingting |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | m313 |
| a | 7.7658 ± 0.0004 Å |
| b | 11.0901 ± 0.0004 Å |
| c | 18.8261 ± 0.0008 Å |
| α | 90° |
| β | 113.575 ± 0.004° |
| γ | 90° |
| Cell volume | 1486.05 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0591 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181302 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/80. |
2238045.cif 2238045.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238045.cif 2238045.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238045.cif 2238045.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238045.cif 2238045.hkl |
| 86755 | 2013-07-11 | cif/ Adding structures of 2238045 via cif-deposit CGI script. |
2238045.cif |
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Users of the data should acknowledge the original authors of the
structural data.