Information card for entry 7154209

Structure parameters

• Formula: C48 H52 I4 O8
• Calculated formula: C48 H52 I4 O8
• SMILES: c1(c2c3cc4c1OCOc1c(C4CC(C)C)cc4C(c5cc6c(c(c5OCOc4c1I)I)OCOc1c(I)c(OCO2)c(cc1C6CC(C)C)C3CC(C)C)CC(C)C)I
• Title of publication: Molecular recognition of upper rim functionalized cavitand and its unique dimeric capsule in the solid state.
• Authors of publication: Kobayashi, Mutsumi; Takatsuka, Mei; Sekiya, Ryo; Haino, Takeharu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1647 - 1653
• a: 25.752 ± 0.006 Å
• b: 14.426 ± 0.003 Å
• c: 19.859 ± 0.005 Å
• α: 90°
• β: 123.395 ± 0.002°
• γ: 90°
• Cell volume: 6160 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No