Information card for entry 2312039

Structure parameters

• Chemical name: 4-{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
• SMILES: Fc1c(F)cc(F)c(F)c1C#Cc1cc(N(=O)=O)cc(N(=O)=O)c1.n1ccc(cc1)C#Cc1ccc(N(C)C)cc1
• 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: 23.8353 ± 0.0008 Å
• b: 6.8067 ± 0.0002 Å
• c: 16.6103 ± 0.0005 Å
• α: 90°
• β: 109.104 ± 0.003°
• γ: 90°
• Cell volume: 2546.43 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes