Information card for entry 2012298

Structure parameters

• Chemical name: (E)-4-(3-indolylvinyl)-N-methylpyridinium iodide hemihydrate
• Formula: C16 H16 I N2 O0.5
• Calculated formula: C16 H15 I N2 O0.5
• Title of publication: Indole- and carbazole-substituted pyridinium iodide salts: a rare case of conformational isomerism in crystals
• Authors of publication: Wang, Zheng; Nesterov, Vladimir N.; Borbulevych, Oleg Ya.; Clark, Ronald D.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1343 - 1348
• a: 15.3795 ± 0.0019 Å
• b: 13.8324 ± 0.0017 Å
• c: 14.169 ± 0.0017 Å
• α: 90°
• β: 100.816 ± 0.002°
• γ: 90°
• Cell volume: 2960.7 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes