Information card for entry 7231273

Structure parameters

• Common name: 1,3,5-trifluoro-2,4,6-triiodobenzene; 2-[(1E)-[(pyridin-3-yl)imino]methyl]phenol 1:1 cocrystal
• Chemical name: 1,3,5-trifluoro-2,4,6-triiodobenzene; 2-[(1E)-[(pyridin-3-yl)imino]methyl]phenol
• Formula: C18 H10 F3 I3 N2 O
• Calculated formula: C18 H10 F3 I3 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: 24.1738 ± 0.0004 Å
• b: 9.45562 ± 0.00019 Å
• c: 17.836 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4076.92 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No