Information card for entry 7154208

Structure parameters

• Formula: C113 H99 N9 O10
• Calculated formula: C113 H99 N9 O10
• 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: 19.221 ± 0.003 Å
• b: 19.221 ± 0.003 Å
• c: 26.996 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9974 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c :2
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.2778
• Weighted residual factors for all reflections included in the refinement: 0.2863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No