Information card for entry 2018124

Structure parameters

• 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 ų
• 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