Information card for entry 1508314

Structure parameters

• Chemical name: 1-(2,4-Diphenyl-1H-pyrrol-3-yl)-2-methylpyridinium bromide
• Formula: C22.5 H18 Br N2 O
• Calculated formula: C22.5 H18 Br N2 O
• Title of publication: A novel strategy for the synthesis of 3-(N-heteryl)pyrrole derivatives.
• Authors of publication: Khlebnikov, Alexander F.; Golovkina, Maria V.; Novikov, Mikhail S.; Yufit, Dmitry S.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3768 - 3771
• a: 25.2498 ± 0.0008 Å
• b: 8.5555 ± 0.0003 Å
• c: 19.2815 ± 0.0006 Å
• α: 90°
• β: 111.345 ± 0.01°
• γ: 90°
• Cell volume: 3879.6 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No