Information card for entry 7057263

Structure parameters

• Common name: Co-crystal between 4-[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: 24.1533 ± 0.0013 Å
• b: 6.8223 ± 0.0004 Å
• c: 16.826 ± 0.0009 Å
• α: 90°
• β: 105.6 ± 0.001°
• γ: 90°
• Cell volume: 2670.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No