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Information card for entry 2227707
Preview
| Coordinates | 2227707.cif |
|---|---|
| Structure factors | 2227707.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,9-Diisopropyl-2,4,8,10-tetrathiaspiro[5.5]undecane |
|---|---|
| Formula | C13 H24 S4 |
| Calculated formula | C13 H24 S4 |
| SMILES | CC([C@@H]1SC[C@]2(CS1)CS[C@@H](SC2)C(C)C)C.CC([C@H]1SC[C@@]2(CS1)CS[C@H](SC2)C(C)C)C |
| Title of publication | 3,9-Diisopropyl-2,4,8,10-tetrathiaspiro[5.5]undecane |
| Authors of publication | Gâz, Şerban Andrei; Dobra, Ioana; Woiczechowski-Pop, Adrian; Varga, Richard A.; Grosu, Ion |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2618 |
| a | 16.701 ± 0.005 Å |
| b | 10.241 ± 0.003 Å |
| c | 12.063 ± 0.003 Å |
| α | 90° |
| β | 128.418 ± 0.004° |
| γ | 90° |
| Cell volume | 1616.5 ± 0.8 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0742 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1492 |
| Weighted residual factors for all reflections included in the refinement | 0.1525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.271 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181198 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/77. |
2227707.cif 2227707.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227707.cif 2227707.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227707.cif 2227707.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227707.cif 2227707.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227707.cif 2227707.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227707.cif 2227707.hkl |
| 4744 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227707 via cif-deposit CGI script. |
2227707.cif |
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Users of the data should acknowledge the original authors of the
structural data.