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Information card for entry 2231649
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| Coordinates | 2231649.cif |
|---|---|
| Structure factors | 2231649.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-(Propane-1,3-diyl)bis(<i>p</i>-toluenesulfonamide) |
|---|---|
| Formula | C17 H22 N2 O4 S2 |
| Calculated formula | C17 H22 N2 O4 S2 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)NCCCNS(=O)(=O)c1ccc(cc1)C |
| Title of publication | <i>N</i>,<i>N</i>'-(Propane-1,3-diyl)bis(<i>p</i>-toluenesulfonamide) |
| Authors of publication | Khan, Islam Ullah; Sheikh, Tahir Ali; Ejaz; Harrison, William T. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2371 |
| a | 12.3169 ± 0.0009 Å |
| b | 18.0787 ± 0.0015 Å |
| c | 8.3819 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1866.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A b a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231649.cif 2231649.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231649.cif 2231649.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231649.cif 2231649.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. | 2231649.cif 2231649.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231649.cif 2231649.hkl |
| 27779 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231649 via cif-deposit CGI script. |
2231649.cif |
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Users of the data should acknowledge the original authors of the
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