Information card for entry 2219131

Structure parameters

• Chemical name: (<i>S</i>)-2-[(2-Ammoniophenyl)sulfanylmethyl]pyrrolidinium dibromide
• Formula: C11 H18 Br2 N2 S
• Calculated formula: C11 H18 Br2 N2 S
• SMILES: [Br-].[Br-].S(C[C@H]1[NH2+]CCC1)c1ccccc1[NH3+]
• Title of publication: (<i>S</i>)-2-[(2-Ammoniophenyl)sulfanylmethyl]pyrrolidinium dibromide
• Authors of publication: Li, Bailin; Zhang, Shuai; Wang, Yifeng; Luo, Shuping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1549
• a: 7.9399 ± 0.0009 Å
• b: 10.8427 ± 0.0013 Å
• c: 17.658 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1520.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes