Information card for entry 7229087

Structure parameters

• Common name: 2-(Adamantan-1-yliminomethyl)-6-methoxy-phenol
• Chemical name: 2-(Adamantan-1-yliminomethyl)-6-methoxy-phenol
• Formula: C18 H23 N O2
• Calculated formula: C18 H23 N O2
• SMILES: Oc1c(cccc1OC)/C=N/C12CC3CC(C1)CC(C2)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: 7.1326 ± 0.0007 Å
• b: 13.0545 ± 0.0009 Å
• c: 34.263 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3190.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1862
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.62
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No