Information card for entry 7216416

Structure parameters

• Common name: 2*1,3,5-Tris(2,6-dimethyl-4-carboxyphenyl)benzene+2*Dimethoxyethane+2*H2O
• Formula: C74 H84 O18
• Calculated formula: C74 H80 O18
• 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: 25.35 ± 0.004 Å
• b: 25.35 ± 0.004 Å
• c: 18.979 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10562 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No