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Information card for entry 2235059
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| Coordinates | 2235059.cif |
|---|---|
| Structure factors | 2235059.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-Methyl-2-({[(2-methylphenyl)methyl]disulfanyl}methyl)benzene |
|---|---|
| Formula | C16 H18 S2 |
| Calculated formula | C16 H18 S2 |
| SMILES | S(SCc1c(cccc1)C)Cc1c(cccc1)C |
| Title of publication | 1-Methyl-2-({[(2-methylphenyl)methyl]disulfanyl}methyl)benzene |
| Authors of publication | Tayamon, Shahedeh; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Crouse, Karen A.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1953 |
| a | 10.364 ± 0.0004 Å |
| b | 7.6408 ± 0.0003 Å |
| c | 18.1106 ± 0.0007 Å |
| α | 90° |
| β | 91.099 ± 0.003° |
| γ | 90° |
| Cell volume | 1433.9 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.036 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235059.cif 2235059.hkl |
| 181272 | 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 2/23/50. |
2235059.cif 2235059.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. |
2235059.cif 2235059.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235059.cif 2235059.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. | 2235059.cif 2235059.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235059.cif 2235059.hkl |
| 61707 | 2012-07-05 | cif/ Adding structures of 2235059 via cif-deposit CGI script. |
2235059.cif |
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Users of the data should acknowledge the original authors of the
structural data.