Information card for entry 2213956

Structure parameters

• Chemical name: (<i>S</i>)-2-(Pyrrolidinium-2-ylmethyl)isoquinolinium dibromide
• Formula: C14 H18 Br2 N2
• Calculated formula: C14 H18 Br2 N2
• SMILES: [Br-].[Br-].[n+]1(cc2ccccc2cc1)C[C@H]1[NH2+]CCC1
• Title of publication: (<i>S</i>)-2-(Pyrrolidinium-2-ylmethyl)isoquinolinium dibromide
• Authors of publication: Bing-Tao Wang; Shu-Ping Luo; Hua-Dong Yue; Li-Ping Wang; Dan-Qian Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2786 - o2786
• a: 6.1326 ± 0.0006 Å
• b: 7.3174 ± 0.0007 Å
• c: 9.8781 ± 0.001 Å
• α: 93.817 ± 0.002°
• β: 104.335 ± 0.002°
• γ: 114.408 ± 0.001°
• Cell volume: 383.86 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes