Information card for entry 2017189

Structure parameters

• Chemical name: <i>p</i>-phenylenebis(2-oxo-3-phenyl-1,2-dihydropyrido[1,2- <i>a</i>]pyrimidin-5-ium-4-olate)‒<i>N</i>-methylpyrrolidone (1/3)
• Formula: C49 H49 N7 O7
• Calculated formula: C49 H49 N7 O7
• Title of publication: Three solvates of a bis-mesoionic fluorescent yellow pigment
• Authors of publication: Brüning, Jürgen; Bolte, Michael; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o352 - o356
• a: 8.8137 ± 0.0008 Å
• b: 10.1565 ± 0.0009 Å
• c: 12.73 ± 0.0011 Å
• α: 99.212 ± 0.007°
• β: 99.567 ± 0.007°
• γ: 105.102 ± 0.007°
• Cell volume: 1059.84 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2138
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes