Information card for entry 2224988

Structure parameters

• Chemical name: 4-(Methylsulfonyl)piperazin-1-ium chloride
• Formula: C5 H13 Cl N2 O2 S
• Calculated formula: C5 H13 Cl N2 O2 S
• SMILES: C1CN(S(=O)(=O)C)CC[NH2+]1.[Cl-]
• Title of publication: 4-(Methylsulfonyl)piperazin-1-ium chloride
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Chidan Kumar, C. S.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o361 - o362
• a: 6.0231 ± 0.0001 Å
• b: 9.1097 ± 0.0002 Å
• c: 7.9852 ± 0.0002 Å
• α: 90°
• β: 100.7 ± 0.001°
• γ: 90°
• Cell volume: 430.519 ± 0.016 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes