Information card for entry 7057264

Structure parameters

• Common name: Co-crystal between 2-[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: 7.6541 ± 0.001 Å
• b: 13.8231 ± 0.0018 Å
• c: 26.027 ± 0.004 Å
• α: 90°
• β: 90.058 ± 0.002°
• γ: 90°
• Cell volume: 2753.7 ± 0.7 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: 0.0487
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No