Information card for entry 2217661

Structure parameters

• Chemical name: 1,1'-Dimethyl-1,1'-(Butane-1,4-diyl)dipyrrolidinium bromide methanol disolvate
• Formula: C16 H38 Br2 N2 O2
• Calculated formula: C16 H38 Br2 N2 O2
• SMILES: C(C[N+]1(C)CCCC1)CC[N+]1(CCCC1)C.CO.[Br-].CO.[Br-]
• Title of publication: 1,1'-Dimethyl-1,1'-(butane-1,4-diyl)dipyrrolidinium dibromide methanol disolvate
• Authors of publication: Yang, Yu-Lin; Wang, Wen-Jiu; Li, Wen-Hui; Fan, Rui-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o417 - o417
• a: 6.4919 ± 0.0007 Å
• b: 12.4861 ± 0.0013 Å
• c: 12.9683 ± 0.0013 Å
• α: 90°
• β: 90.748 ± 0.002°
• γ: 90°
• Cell volume: 1051.1 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0362
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes