Information card for entry 2216848

Structure parameters

• Chemical name: 2,2'-Dimethylbutane-1,4-diyldipyridinium dibromide dihydrate
• Formula: C16 H26 Br2 N2 O2
• Calculated formula: C16 H26 Br2 N2 O2
• SMILES: Cc1cccc[n+]1CCCC[n+]1ccccc1C.O.O.[Br-].[Br-]
• Title of publication: 2,2'-Dimethylbutane-1,4-diyldipyridinium dibromide dihydrate
• Authors of publication: Xin Xiao; Ming-Qiang Wu; Yun-Qian Zhang; Sai-Feng Xue; Zhu Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4897 - o4897
• a: 7.3604 ± 0.0012 Å
• b: 9.4157 ± 0.0014 Å
• c: 28.6294 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1984.1 ± 0.5 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: 0.0414
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes