Information card for entry 2217494

Structure parameters

• Chemical name: 1,1'-(Butane-1,4-diyl)dipyridinium dibromide dihydrate
• Formula: C14 H22 Br2 N2 O2
• Calculated formula: C14 H22 Br2 N2 O2
• SMILES: c1cccc[n+]1CCCC[n+]1ccccc1.[Br-].O.[Br-].O
• Title of publication: 1,1'-(Butane-1,4-diyl)dipyridinium dibromide dihydrate
• Authors of publication: Ming-Qiang Wu; Xin Xiao; 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: 2
• Pages of publication: o467 - o467
• a: 11.0068 ± 0.0013 Å
• b: 7.1484 ± 0.0008 Å
• c: 12.0607 ± 0.0013 Å
• α: 90°
• β: 111.602 ± 0.007°
• γ: 90°
• Cell volume: 882.3 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes