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Information card for entry 2018124
Preview
| Coordinates | 2018124.cif |
|---|---|
| Structure factors | 2018124.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-<i>trans</i>-2-aminocyclohexan-1-aminium di(methanesulfonyl)amide |
|---|---|
| Formula | C8 H21 N3 O4 S2 |
| Calculated formula | C8 H21 N3 O4 S2 |
| SMILES | S(=O)(=O)(N=S([O-])(=O)C)C.[NH3+][C@H]1[C@H](N)CCCC1.S(=O)(=O)(N=S([O-])(=O)C)C.[NH3+][C@@H]1[C@@H](N)CCCC1 |
| Title of publication | Polysulfonylamines. CXCI. The `almost' polymorphs <i>rac</i>-<i>trans</i>-2-aminocyclohexan-1-aminium di(methanesulfonyl)azanide and its 0.11-hydrate |
| Authors of publication | Wölper, Christoph; Anwar, Naveed; Gulzar, Naeem; Jones, Peter G.; Blaschette, Armand |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o249 - o254 |
| a | 9.7958 ± 0.0003 Å |
| b | 8.5522 ± 0.0002 Å |
| c | 16.0779 ± 0.0004 Å |
| α | 90° |
| β | 106.455 ± 0.003° |
| γ | 90° |
| Cell volume | 1291.77 ± 0.06 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0308 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.0747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018124.cif 2018124.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018124.cif 2018124.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018124.cif 2018124.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. | 2018124.cif 2018124.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018124.cif 2018124.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2018124.cif 2018124.hkl |
| 22923 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018123, 2018124 via cif-deposit CGI script. |
2018124.cif |
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Users of the data should acknowledge the original authors of the
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