Information card for entry 7229084

Structure parameters

• Common name: (2-(Adamantan-1-yliminomethyl)-6-methoxy-phenol)(1,2-diiodotetrafluorobenzene)
• Chemical name: (2-(Adamantan-1-yliminomethyl)-6-methoxy-phenol)(1,2-diiodotetrafluorobenzene)
• Formula: C24 H23 F4 I2 N O2
• Calculated formula: C24 H23 F4 I2 N O2
• SMILES: Fc1c(c(F)c(F)c(I)c1I)F.N(=C\c1c(c(OC)ccc1)O)/C12CC3CC(C2)CC(C1)C3
• 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: 10.1333 ± 0.0005 Å
• b: 11.1817 ± 0.0006 Å
• c: 13.0022 ± 0.0005 Å
• α: 67.154 ± 0.004°
• β: 80.809 ± 0.004°
• γ: 64.995 ± 0.005°
• Cell volume: 1230.4 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No