Information card for entry 7057262

Structure parameters

• Common name: Co-crystal between 3-[4-(N,N-dimethylamino) phenylethynyl] pyridine and 1-(3,5-dinitrophenylethynyl)-2,3,5,6-tetrafluoro-4-iodobenzene
• Formula: C29 H17 F4 I N4 O4
• Calculated formula: C29 H17 F4 I N4 O4
• Title of publication: Cooperative halogen bonding and polarized π-stacking in the formation of coloured charge-transfer co-crystals
• Authors of publication: Nwachukwu, Chideraa I.; Kehoe, Zachary R.; Bowling, Nathan P.; Speetzen, Erin D.; Bosch, Eric
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 10615
• a: 7.2434 ± 0.0005 Å
• b: 7.9376 ± 0.0005 Å
• c: 47.215 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2714.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No