Information card for entry 1563166

Structure parameters

• Chemical name: 1,1'-(Ethane-1,2-diyl)bis(4-{(<i>E</i>)-2-[4-(dimethylamino)phenyl]ethenyl}pyridin-1-ium) dibromide ethanol 0.67-solvate
• Formula: C33.33333 H40 Br2 N4 O0.66667
• Calculated formula: C33.3333 H40 Br2 N4 O0.666667
• SMILES: c1(cc[n+](cc1)CC[n+]1ccc(cc1)/C=C/c1ccc(N(C)C)cc1)/C=C/c1ccc(N(C)C)cc1.OCC.[Br-].[Br-]
• Title of publication: 1,1'-(Ethane-1,2-diyl)bis(4-{(<i>E</i>)-2-[4-(dimethylamino)phenyl]ethenyl}pyridin-1-ium) dibromide ethanol 0.67-solvate
• Authors of publication: Wang, Shengnan; Liu, Gang; Wu, Zhichao
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 6
• Pages of publication: x210396
• a: 9.652 ± 0.003 Å
• b: 14.867 ± 0.006 Å
• c: 17.914 ± 0.006 Å
• α: 94.222 ± 0.007°
• β: 103.853 ± 0.005°
• γ: 100.292 ± 0.004°
• Cell volume: 2437.4 ± 1.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes