Information card for entry 7231277

Structure parameters

• Common name: 1,2,4,5-tetrafluoro-3,6-diiodobenzene 2-[(1E)-[(pyridin-3-yl)imino]methyl]phenol 1:2 cocrystal
• Chemical name: 1,2,4,5-tetrafluoro-3,6-diiodobenzene; bis(2-[(1E)-[(pyridin-3-yl)imino]methyl]phenol)
• Formula: C15 H10 F2 I N2 O
• Calculated formula: C15 H10 F2 I 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: 15.3516 ± 0.0005 Å
• b: 5.75781 ± 0.00016 Å
• c: 16.8675 ± 0.0006 Å
• α: 90°
• β: 105.671 ± 0.003°
• γ: 90°
• Cell volume: 1435.52 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No