Information card for entry 2219069

Structure parameters

• Chemical name: 1-Methyl-2-[(<i>E</i>)-2-(2-thienyl)ethenyl]quinolinium iodide
• Formula: C16 H14 I N S
• Calculated formula: C16 H14 I N S
• SMILES: [I-].s1c(/C=C/c2[n+](c3ccccc3cc2)C)ccc1
• Title of publication: 1-Methyl-2-[(<i>E</i>)-2-(2-thienyl)ethenyl]quinolinium iodide
• Authors of publication: Ruanwas, Pumsak; Kobkeatthawin, Thawanrat; Chantrapromma, Suchada; Fun, Hoong-Kun; Karalai, Chatchanok
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1453 - o1454
• a: 7.8243 ± 0.0001 Å
• b: 9.6906 ± 0.0001 Å
• c: 10.7633 ± 0.0002 Å
• α: 97.521 ± 0.001°
• β: 95.338 ± 0.001°
• γ: 112.758 ± 0.001°
• Cell volume: 736.817 ± 0.019 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0232
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes