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Information card for entry 2018123
Preview
| Coordinates | 2018123.cif |
|---|---|
| Structure factors | 2018123.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-<i>trans</i>-2-aminocyclohexan-1-aminium di(methanesulfonyl)amide 0.11-hydrate |
|---|---|
| Formula | C8 H21.22 N3 O4.11 S2 |
| Calculated formula | C8 H21.221 N3 O4.1105 S2 |
| 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 | 21.9116 ± 0.0006 Å |
| b | 8.84942 ± 0.0001 Å |
| c | 17.2357 ± 0.0004 Å |
| α | 90° |
| β | 122.196 ± 0.006° |
| γ | 90° |
| Cell volume | 2828.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0312 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0534 |
| Weighted residual factors for all reflections included in the refinement | 0.054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203832 (current) | 2017-11-30 | cif/2/ Marking attached hydrogen atoms in entries 2001963, 2003767, 2004208, 2005383, 2008375, 2009139, 2009143, 2013746, 2014165, 2015584, 2016130, 2016412, 2018123, 2100050, 2100059, 2102314, 2102348, 2102376, 2102430, 2103363, 2104501, 2104565, 2209421, 2209740, 2211549, 2216890, 2233639, 2310797. |
2018123.cif 2018123.hkl |
| 180850 | 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. |
2018123.cif 2018123.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. |
2018123.cif 2018123.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018123.cif 2018123.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. | 2018123.cif 2018123.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018123.cif 2018123.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2018123.cif 2018123.hkl |
| 22923 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018123, 2018124 via cif-deposit CGI script. |
2018123.cif |
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Users of the data should acknowledge the original authors of the
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