Information card for entry 1508315

Structure parameters

• Chemical name: 1-(2,4,5-Triphenyl-1H-pyrrol-3-yl)pyridinium bromide
• Formula: C27 H23 Br N2 O
• Calculated formula: C27 H23 Br N2 O
• SMILES: [Br-].O.[nH]1c(c([n+]2ccccc2)c(c1c1ccccc1)c1ccccc1)c1ccccc1
• 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: 9.5612 ± 0.0004 Å
• b: 10.789 ± 0.0005 Å
• c: 12.4446 ± 0.0005 Å
• α: 85.831 ± 0.002°
• β: 70.146 ± 0.002°
• γ: 67.185 ± 0.002°
• Cell volume: 1110.38 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0592
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No