Information card for entry 7110768

Structure parameters

• Common name: Capsule from Cavitand tetracarboxylic acid + 2-Aminopyrimidine
• Formula: C112 H96 N12 O28
• Calculated formula: C112 H95 N12 O28
• Title of publication: Molecular capsule constructed by multiple hydrogen bonds: self-assembly of cavitand tetracarboxylic acid with 2-aminopyrimidine
• Authors of publication: Kobayashi, Kenji; Shirasaka, Toshiaki; Horn, Ernst; Furukawa, Naomichi; Yamaguchi, Kentaro; Sakamoto, Shigeru
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 1
• Pages of publication: 41
• a: 17.79 ± 0.02 Å
• b: 19.78 ± 0.01 Å
• c: 15.047 ± 0.005 Å
• α: 107.32 ± 0.04°
• β: 96.18 ± 0.03°
• γ: 79.05 ± 0.05°
• Cell volume: 4955 ± 6 ų
• Cell temperature: 120.2 K
• Ambient diffraction temperature: 120.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.1097
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 4.682
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No