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Information card for entry 2238985
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| Coordinates | 2238985.cif |
|---|---|
| Structure factors | 2238985.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-(Ethane-1,2-diyl)bis(methanesulfonamide) |
|---|---|
| Formula | C4 H12 N2 O4 S2 |
| Calculated formula | C4 H12 N2 O4 S2 |
| SMILES | CS(=O)(=O)NCCNS(=O)(=O)C |
| Title of publication | <i>N</i>,<i>N</i>'-(Ethane-1,2-diyl)bis(methanesulfonamide) |
| Authors of publication | Chan, Wesley Ting Kwok; Kung, Ka Yan Karen; Wong, Man-kin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o152 |
| a | 10.5668 ± 0.0011 Å |
| b | 5.6092 ± 0.0006 Å |
| c | 8.5141 ± 0.0009 Å |
| α | 90° |
| β | 109.79 ± 0.006° |
| γ | 90° |
| Cell volume | 474.84 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0338 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238985.cif 2238985.hkl |
| 181889 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238985.cif 2238985.hkl |
| 181308 | 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 2/23/89. |
2238985.cif 2238985.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. |
2238985.cif 2238985.hkl |
| 104817 | 2014-03-11 | cif/ hkl/ Adding structures of 2238985 via cif-deposit CGI script. |
2238985.cif 2238985.hkl |
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Users of the data should acknowledge the original authors of the
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