Information card for entry 2220695

Structure parameters

• Chemical name: Bis{(<i>E</i>)-3-[(Diethylmethylammonio)methyl]-<i>N</i>-[3-(<i>N</i>,<i>N</i>- dimethylsulfamoyl)-1-methylpyridin-4-ylidene]-4-methoxyanilinium} tetraiodide pentahydrate
• Formula: C21 H39 I2 N4 O5.5 S
• Calculated formula: C21 H39 I2 N4 O5.5 S
• SMILES: O.O.O.[I-].[I-].[n+]1(ccc(c(c1)S(=O)(=O)N(C)C)Nc1ccc(c(c1)C[N+](CC)(CC)C)OC)C
• Title of publication: Bis{(<i>E</i>)-3-[(diethylmethylammonio)methyl]-<i>N</i>-[3-(<i>N</i>,<i>N</i>-dimethylsulfamoyl)-1-methylpyridin-4-ylidene]-4-methoxyanilinium} tetraiodide pentahydrate
• Authors of publication: Rodrigues, Tiago; Moreira, Rui; Dacunha-Marinho, Bruno; Lopes, Francisca
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o283 - o284
• a: 12.793 ± 0.0005 Å
• b: 13.5539 ± 0.0006 Å
• c: 16.8386 ± 0.0007 Å
• α: 96.67 ± 0.002°
• β: 97.667 ± 0.002°
• γ: 98.224 ± 0.001°
• Cell volume: 2836.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes