Information card for entry 7229086

Structure parameters

• Common name: (2-Methoxy-6-(naphthalen-1-yliminomethyl)-phenol)(1,3-diiodotetrafluorobenzene)
• Chemical name: (2-Methoxy-6-(naphthalen-1-yliminomethyl)-phenol)(1,3-diiodotetrafluorobenzene)
• Formula: C24 H15 F4 I2 N O2
• Calculated formula: C24 H15 F4 I2 N O2
• SMILES: c1(c(c(ccc1)OC)O)/C=N/c1cccc2ccccc12.c1(c(c(c(c(c1F)F)F)I)F)I
• Title of publication: The halogen bonding proclivity of the ortho-methoxy‒hydroxy group in cocrystals of o-vanillin imines and diiodotetrafluoro-benzenes
• Authors of publication: Zbačnik, Marija; Pajski, Matea; Stilinović, Vladimir; Vitković, Matea; Cinčić, Dominik
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 6.5387 ± 0.0003 Å
• b: 15.6854 ± 0.0006 Å
• c: 11.6872 ± 0.0004 Å
• α: 90°
• β: 99.614 ± 0.004°
• γ: 90°
• Cell volume: 1181.83 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No