Information card for entry 2216988

Structure parameters

• Chemical name: Octane-1,8-diyldipyridinium dibromide dihydrate
• Formula: C18 H30 Br2 N2 O2
• Calculated formula: C18 H30 Br2 N2 O2
• SMILES: c1cccc[n+]1CCCCCCCC[n+]1ccccc1.[Br-].O.[Br-].O
• Title of publication: Octane-1,8-diyldipyridinium dibromide dihydrate
• Authors of publication: Xin Xiao; Ping-Yue Jiang; Yun-Qian Zhang; Sai-Feng Xue; Qian-Jiang Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o183 - o183
• a: 9.8329 ± 0.0007 Å
• b: 13.3 ± 0.0011 Å
• c: 16.5688 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2166.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes