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Information card for entry 2229353
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| Coordinates | 2229353.cif |
|---|---|
| Structure factors | 2229353.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Bis[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]butane |
|---|---|
| Formula | C20 H18 N4 S4 |
| Calculated formula | C20 H18 N4 S4 |
| SMILES | C(CSc1nnc(s1)c1ccccc1)CCSc1nnc(s1)c1ccccc1 |
| Title of publication | 1,4-Bis[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]butane |
| Authors of publication | Li, Shao-feng; Zhang, Jing-jing; Jia, Xiao-yu; Gao, Yan; Wang, Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o681 |
| a | 5.7976 ± 0.0007 Å |
| b | 13.4393 ± 0.0014 Å |
| c | 12.9784 ± 0.0012 Å |
| α | 90° |
| β | 99.12 ± 0.007° |
| γ | 90° |
| Cell volume | 998.44 ± 0.19 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (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 2/22/93. |
2229353.cif 2229353.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. |
2229353.cif 2229353.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229353.cif 2229353.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. | 2229353.cif 2229353.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229353.cif 2229353.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229353.cif 2229353.hkl |
| 17398 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229353 via cif-deposit CGI script. |
2229353.cif |
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Users of the data should acknowledge the original authors of the
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