Information card for entry 2312040

Structure parameters

• Chemical name: 3-{2-[4-(Dimethylamino)phenyl]ethynyl}pyridine; 1-[2-(3,5-dinitrophenyl)ethynyl]-2,3,5,6-tetrafluorobenzene
• Formula: C29 H18 F4 N4 O4
• Calculated formula: C29 H18 F4 N4 O4
• Title of publication: π-Complexation and C-H hydrogen bonding in the formation of colored cocrystals.
• Authors of publication: Bosch, Eric; Moreno, Bryce S.; Bowling, Nathan P.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 149 - 157
• a: 13.131 ± 0.004 Å
• b: 14.423 ± 0.004 Å
• c: 26.523 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5023 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes