Information card for entry 2238165

Structure parameters

• Chemical name: 4-(4-Methylphenylsulfonyl)piperazin-1-ium trifluoroacetate
• Formula: C13 H17 F3 N2 O4 S
• Calculated formula: C13 H17 F3 N2 O4 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1CC[NH2+]CC1.FC(F)(F)C(=O)[O-]
• Title of publication: 4-(4-Methylphenylsulfonyl)piperazin-1-ium trifluoroacetate
• Authors of publication: Sreenivasa, S.; Mohan, N. R.; Madhu Chakrapani Rao, T.; Suchetan, P. A.; Palakshamurthy, B. S.; Vijithkumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1112
• a: 7.8796 ± 0.0006 Å
• b: 22.5891 ± 0.0015 Å
• c: 9.4626 ± 0.0007 Å
• α: 90°
• β: 110.446 ± 0.003°
• γ: 90°
• Cell volume: 1578.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes