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Information card for entry 2227899
Preview
| Coordinates | 2227899.cif |
|---|---|
| Structure factors | 2227899.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,4-Bis(pyrimidin-2-ylsulfanyl)butane |
|---|---|
| Formula | C12 H14 N4 S2 |
| Calculated formula | C12 H14 N4 S2 |
| SMILES | C(CSc1ncccn1)CCSc1ncccn1 |
| Title of publication | 1,4-Bis(pyrimidin-2-ylsulfanyl)butane |
| Authors of publication | Akbar, Muhammad; Quereshi, Fahim Ashraf; Nasir, Waqar; Adnan, Ahmad; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2849 |
| a | 5.5025 ± 0.0001 Å |
| b | 7.6617 ± 0.0001 Å |
| c | 8.3598 ± 0.0002 Å |
| α | 86.915 ± 0.001° |
| β | 87.253 ± 0.001° |
| γ | 75.853 ± 0.001° |
| Cell volume | 341.033 ± 0.011 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227899.cif 2227899.hkl |
| 181199 | 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 2/22/78. |
2227899.cif 2227899.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. |
2227899.cif 2227899.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227899.cif 2227899.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. | 2227899.cif 2227899.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227899.cif 2227899.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227899.cif 2227899.hkl |
| 4936 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227899 via cif-deposit CGI script. |
2227899.cif |
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Users of the data should acknowledge the original authors of the
structural data.