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Information card for entry 2237773
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| Coordinates | 2237773.cif |
|---|---|
| Structure factors | 2237773.hkl |
| Original IUCr paper | HTML |
| Common name | ({[(Carboxymethyl)sulfanyl](2-hydroxyphenyl)methyl}sulfanyl)acetic acid |
|---|---|
| Chemical name | 4-(2-Hydroxyphenyl)-3,5-dithiaheptanedioic acid |
| Formula | C11 H12 O5 S2 |
| Calculated formula | C11 H12 O5 S2 |
| SMILES | OC(=O)CSC(c1ccccc1O)SCC(=O)O |
| Title of publication | 4-(2-Hydroxyphenyl)-3,5-dithiaheptanedioic acid |
| Authors of publication | Ravichandran, K.; Manikannan, R.; Muthusubramanian, S.; Ramesh, P.; Ponnuswamy, M. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o893 |
| a | 7.2465 ± 0.0001 Å |
| b | 7.6533 ± 0.0001 Å |
| c | 12.0141 ± 0.0002 Å |
| α | 101.094 ± 0.002° |
| β | 99.129 ± 0.001° |
| γ | 102.39 ± 0.002° |
| Cell volume | 624.568 ± 0.018 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 | 0.0323 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (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 2/23/77. |
2237773.cif 2237773.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. |
2237773.cif 2237773.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237773.cif 2237773.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237773.cif 2237773.hkl |
| 86437 | 2013-07-11 | cif/ Adding structures of 2237773 via cif-deposit CGI script. |
2237773.cif |
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Users of the data should acknowledge the original authors of the
structural data.