Information card for entry 7231276

Structure parameters

• Common name: 1,2,3,5-tetrafluoro-4,6-diiodobenzene 2-[(1E)-[(pyridin-3-yl)imino]methyl]phenol 1:1 cocrystal
• Chemical name: 1,2,3,5-tetrafluoro-4,6-diiodobenzene; 2-[(1E)-[(pyridin-3-yl)imino]methyl]phenol
• Formula: C18 H10 F4 I2 N2 O
• Calculated formula: C18 H10 F4 I2 N2 O
• Title of publication: Halogen-bonded cocrystals of N-salicylidene Schiff bases and iodoperfluorinated benzenes: hydroxyl oxygen as a halogen bond acceptor
• Authors of publication: Carletta, Andrea; Zbačnik, Marija; Vitković, Matea; Tumanov, Nikolay; Stilinović, Vladimir; Wouters, Johan; Cinčić, Dominik
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 36
• Pages of publication: 5332
• a: 7.2968 ± 0.0005 Å
• b: 15.2068 ± 0.0012 Å
• c: 19.3646 ± 0.0015 Å
• α: 110.783 ± 0.007°
• β: 91.701 ± 0.006°
• γ: 100.999 ± 0.006°
• Cell volume: 1960.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No