Information card for entry 7216417

Structure parameters

• Common name: 1,3,5-Tris(2,6-dimethyl-4-carboxyphenyl)benzene + 2*dibenzocrown + 1.5K+
• Formula: C73 H80 K1.5 O20
• Calculated formula: C73 H75 K1.5 O20
• Title of publication: Self-assembly of sterically-rigidified 3-connecting benzenetribenzoic acid into (6,3) and (3,3) nets and stabilization of water channel in the crystal lattice
• Authors of publication: Bajpai, Alankriti; Venugopalan, Paloth; Moorthy, Jarugu Narasimha
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4853
• a: 8.6821 ± 0.0008 Å
• b: 29.796 ± 0.003 Å
• c: 12.8045 ± 0.0012 Å
• α: 90°
• β: 96.432 ± 0.002°
• γ: 90°
• Cell volume: 3291.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No