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Information card for entry 2232707
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| Coordinates | 2232707.cif |
|---|---|
| Structure factors | 2232707.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-({[(1-Phenylethyl)sulfanyl]methanethioyl}sulfanyl)propanoic acid |
|---|---|
| Formula | C12 H14 O2 S3 |
| Calculated formula | C12 H14 O2 S3 |
| SMILES | c1ccccc1C(C)SC(=S)SCCC(=O)O |
| Title of publication | 3-({[(1-Phenylethyl)sulfanyl]methanethioyl}sulfanyl)propanoic acid |
| Authors of publication | Kannan, M.; Ramkumar, V.; Dhamodharan, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3352 |
| a | 13.628 ± 0.0008 Å |
| b | 10.2908 ± 0.0005 Å |
| c | 10.7299 ± 0.0005 Å |
| α | 90° |
| β | 113.039 ± 0.002° |
| γ | 90° |
| Cell volume | 1384.77 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181249 (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 2/23/27. |
2232707.cif 2232707.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. |
2232707.cif 2232707.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232707.cif 2232707.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. | 2232707.cif 2232707.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232707.cif 2232707.hkl |
| 31585 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232707 via cif-deposit CGI script. |
2232707.cif |
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Users of the data should acknowledge the original authors of the
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