Information card for entry 2218495

Structure parameters

• Chemical name: (<i>S</i>)-2-(Pyrrolidinium-2-ylmethylsulfanyl)pyridinium dibromide
• Formula: C10 H16 Br2 N2 S
• Calculated formula: C10 H16 Br2 N2 S
• SMILES: [Br-].[Br-].S(C[C@H]1[NH2+]CCC1)c1[nH+]cccc1
• Title of publication: (<i>S</i>)-2-(Pyrrolidinium-2-ylmethylsulfanyl)pyridinium dibromide
• Authors of publication: Zhang, Shuai; Wang, Yifeng; Xia, Aibao; Luo, Shuping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1142
• a: 8.9892 ± 0.0009 Å
• b: 8.9892 ± 0.0009 Å
• c: 15.4567 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1081.66 ± 0.18 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No