Information card for entry 2014038

Structure parameters

• Chemical name: 2-[4-(methoxyphenyl)-2,2'-bipyridin-6-yl]-1-methylpyridinium iodide
• Formula: C23 H20 I N3 O
• Calculated formula: C23 H20 I N3 O
• SMILES: [I-].n1c(cc(cc1c1[n+](cccc1)C)c1ccc(OC)cc1)c1ncccc1
• Title of publication: Monoalkylated 4'-aryl-substituted terpyridines
• Authors of publication: Schulz, Burkhard; Bricks, Julia; Li, Yan-Qin; Resch-Genger, Ute; Reck, Günter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o402 - o404
• a: 13.854 ± 0.004 Å
• b: 13.448 ± 0.004 Å
• c: 12.141 ± 0.004 Å
• α: 90°
• β: 111.146 ± 0.005°
• γ: 90°
• Cell volume: 2109.7 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes